Molecule SMILES: CC1CC2CC1OCO2
Rotational constants A, B, C (GHz): 2.43777, 1.74365, 1.55664
Dipole moment mu (Debye): 1.8694
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 995.8112
Zero-point vibrational energy (Hartree): 0.185906
Internal energy at 0 K (Hartree): -424.240766
Internal energy at 298.15 K (Hartree): -424.233227
Enthalpy at 298.15 K (Hartree): -424.232283
Free energy at 298.15 K (Hartree): -424.272308
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1996.0609483521
Atomization energy at 298.15 K (kcal/mol): -2009.9941581881
Atomization enthalpy at 298.15 K (kcal/mol): -2021.849058216
Atomization free energy at 298.15 K (kcal/mol): -1852.9719536091