Molecule SMILES: O=CN1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 3.06527, 1.53399, 1.21196
Dipole moment mu (Debye): 6.2239
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1020.0062
Zero-point vibrational energy (Hartree): 0.125834
Internal energy at 0 K (Hartree): -437.914476
Internal energy at 298.15 K (Hartree): -437.907275
Enthalpy at 298.15 K (Hartree): -437.906331
Free energy at 298.15 K (Hartree): -437.946547
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1643.392105226
Atomization energy at 298.15 K (kcal/mol): -1653.094021875
Atomization enthalpy at 298.15 K (kcal/mol): -1661.983941878
Atomization free energy at 298.15 K (kcal/mol): -1533.7543602551