Molecule SMILES: CC1NCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.07393, 1.82254, 1.29681
Dipole moment mu (Debye): 2.8355
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1067.8888
Zero-point vibrational energy (Hartree): 0.173071
Internal energy at 0 K (Hartree): -403.154361
Internal energy at 298.15 K (Hartree): -403.146086
Enthalpy at 298.15 K (Hartree): -403.145142
Free energy at 298.15 K (Hartree): -403.187057
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1929.912714626
Atomization energy at 298.15 K (kcal/mol): -1942.4955250941
Atomization enthalpy at 298.15 K (kcal/mol): -1953.757429117
Atomization free energy at 298.15 K (kcal/mol): -1794.181262908