Molecule SMILES: O=C1CCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.73745, 1.74978, 1.36033
Dipole moment mu (Debye): 3.1186
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 991.9427
Zero-point vibrational energy (Hartree): 0.162401
Internal energy at 0 K (Hartree): -385.892006
Internal energy at 298.15 K (Hartree): -385.884951
Enthalpy at 298.15 K (Hartree): -385.884007
Free energy at 298.15 K (Hartree): -385.923492
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1914.229382189
Atomization energy at 298.15 K (kcal/mol): -1926.689828402
Atomization enthalpy at 298.15 K (kcal/mol): -1937.35873642
Atomization free energy at 298.15 K (kcal/mol): -1784.7322323861