Molecule SMILES: C1CC2(C1)C(=O)NC=N2
Rotational constants A, B, C (GHz): 2.86589, 1.68945, 1.27688
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 999.1481
Zero-point vibrational energy (Hartree): 0.138156
Internal energy at 0 K (Hartree): -418.049323
Internal energy at 298.15 K (Hartree): -418.041781
Enthalpy at 298.15 K (Hartree): -418.040837
Free energy at 298.15 K (Hartree): -418.081477
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1715.738872854
Atomization energy at 298.15 K (kcal/mol): -1726.115361678
Atomization enthalpy at 298.15 K (kcal/mol): -1735.598277686
Atomization free energy at 298.15 K (kcal/mol): -1599.415646997