Molecule SMILES: C1CC2(C1)CN2C(=O)N
Rotational constants A, B, C (GHz): 3.54469, 1.14471, 0.99826
Dipole moment mu (Debye): 3.0799
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1237.3626
Zero-point vibrational energy (Hartree): 0.159788
Internal energy at 0 K (Hartree): -419.211684
Internal energy at 298.15 K (Hartree): -419.202989
Enthalpy at 298.15 K (Hartree): -419.202045
Free energy at 298.15 K (Hartree): -419.245318
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1817.279241689
Atomization energy at 298.15 K (kcal/mol): -1828.709318124
Atomization enthalpy at 298.15 K (kcal/mol): -1839.378226142
Atomization free energy at 298.15 K (kcal/mol): -1688.51376738