Molecule SMILES: CN1C2CCCC1C2=O
Rotational constants A, B, C (GHz): 2.28196, 1.65478, 1.45762
Dipole moment mu (Debye): 2.1253
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1043.1346
Zero-point vibrational energy (Hartree): 0.172528
Internal energy at 0 K (Hartree): -403.148439
Internal energy at 298.15 K (Hartree): -403.140391
Enthalpy at 298.15 K (Hartree): -403.139447
Free energy at 298.15 K (Hartree): -403.180716
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1926.196606328
Atomization energy at 298.15 K (kcal/mol): -1938.9218613391
Atomization enthalpy at 298.15 K (kcal/mol): -1950.183765362
Atomization free energy at 298.15 K (kcal/mol): -1790.2022283391