Molecule SMILES: C1CC12CC(=O)NC=N2
Rotational constants A, B, C (GHz): 3.09801, 1.43607, 1.10521
Dipole moment mu (Debye): 1.3448
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1090.5045
Zero-point vibrational energy (Hartree): 0.138062
Internal energy at 0 K (Hartree): -418.049174
Internal energy at 298.15 K (Hartree): -418.041672
Enthalpy at 298.15 K (Hartree): -418.040727
Free energy at 298.15 K (Hartree): -418.081282
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1715.6453740131
Atomization energy at 298.15 K (kcal/mol): -1726.0469631971
Atomization enthalpy at 298.15 K (kcal/mol): -1735.529251696
Atomization free energy at 298.15 K (kcal/mol): -1599.2932827421