Molecule SMILES: CC1C(=O)CC2NC12C
Rotational constants A, B, C (GHz): 2.46311, 1.633, 1.17825
Dipole moment mu (Debye): 4.0111
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1108.4857
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.170034
Internal energy at 298.15 K (Hartree): -403.161299
Enthalpy at 298.15 K (Hartree): -403.160355
Free energy at 298.15 K (Hartree): -403.203099
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1939.7476631831
Atomization energy at 298.15 K (kcal/mol): -1952.041819511
Atomization enthalpy at 298.15 K (kcal/mol): -1963.303723534
Atomization free energy at 298.15 K (kcal/mol): -1804.247762286