Molecule SMILES: O=C1CC(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.61608, 1.02334, 0.90336
Dipole moment mu (Debye): 3.7933
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1333.9284
Zero-point vibrational energy (Hartree): 0.173013
Internal energy at 0 K (Hartree): -403.185665
Internal energy at 298.15 K (Hartree): -403.177286
Enthalpy at 298.15 K (Hartree): -403.176342
Free energy at 298.15 K (Hartree): -403.219246
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1949.556256362
Atomization energy at 298.15 K (kcal/mol): -1962.073805894
Atomization enthalpy at 298.15 K (kcal/mol): -1973.335709917
Atomization free energy at 298.15 K (kcal/mol): -1814.3801501091