Molecule SMILES: CC1=CC2CCC1CO2
Rotational constants A, B, C (GHz): 2.58, 1.56292, 1.55128
Dipole moment mu (Debye): 1.7418
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1032.6481
Zero-point vibrational energy (Hartree): 0.185542
Internal energy at 0 K (Hartree): -387.112805
Internal energy at 298.15 K (Hartree): -387.10508
Enthalpy at 298.15 K (Hartree): -387.104136
Free energy at 298.15 K (Hartree): -387.144608
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -2052.440121966
Atomization energy at 298.15 K (kcal/mol): -2066.2572426371
Atomization enthalpy at 298.15 K (kcal/mol): -2078.112142665
Atomization free energy at 298.15 K (kcal/mol): -1909.7709307441