Molecule SMILES: O=CC1(CN1)C1CCC1
Rotational constants A, B, C (GHz): 3.30907, 1.12854, 0.96187
Dipole moment mu (Debye): 2.1178
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1273.1844
Zero-point vibrational energy (Hartree): 0.171307
Internal energy at 0 K (Hartree): -403.123864
Internal energy at 298.15 K (Hartree): -403.115172
Enthalpy at 298.15 K (Hartree): -403.114228
Free energy at 298.15 K (Hartree): -403.157649
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1910.7755726531
Atomization energy at 298.15 K (kcal/mol): -1923.096711868
Atomization enthalpy at 298.15 K (kcal/mol): -1934.358615891
Atomization free energy at 298.15 K (kcal/mol): -1775.7274782361