Molecule SMILES: OCC1CC1CCC=O
Rotational constants A, B, C (GHz): 3.92797, 0.58751, 0.55447
Dipole moment mu (Debye): 2.56
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1985.7551
Zero-point vibrational energy (Hartree): 0.180115
Internal energy at 0 K (Hartree): -424.2136
Internal energy at 298.15 K (Hartree): -424.203147
Enthalpy at 298.15 K (Hartree): -424.202203
Free energy at 298.15 K (Hartree): -424.250884
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1979.0140388581
Atomization energy at 298.15 K (kcal/mol): -1991.1186874681
Atomization enthalpy at 298.15 K (kcal/mol): -2002.973587496
Atomization free energy at 298.15 K (kcal/mol): -1839.528200793