Molecule SMILES: CC1N2CC(C2)NC1=O
Rotational constants A, B, C (GHz): 2.56254, 1.82381, 1.31762
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1006.8631
Zero-point vibrational energy (Hartree): 0.161603
Internal energy at 0 K (Hartree): -419.212281
Internal energy at 298.15 K (Hartree): -419.204538
Enthalpy at 298.15 K (Hartree): -419.203594
Free energy at 298.15 K (Hartree): -419.244318
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1817.6538645621
Atomization energy at 298.15 K (kcal/mol): -1829.6813295651
Atomization enthalpy at 298.15 K (kcal/mol): -1840.350237583
Atomization free energy at 298.15 K (kcal/mol): -1687.8862583801