Molecule SMILES: CC1C2(CO2)CC1(C)O
Rotational constants A, B, C (GHz): 2.5731, 1.33558, 1.17494
Dipole moment mu (Debye): 1.1305
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1171.0037
Zero-point vibrational energy (Hartree): 0.179538
Internal energy at 0 K (Hartree): -424.200963
Internal energy at 298.15 K (Hartree): -424.191311
Enthalpy at 298.15 K (Hartree): -424.190366
Free energy at 298.15 K (Hartree): -424.23487
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -1971.0842076251
Atomization energy at 298.15 K (kcal/mol): -1983.691490944
Atomization enthalpy at 298.15 K (kcal/mol): -1995.545763463
Atomization free energy at 298.15 K (kcal/mol): -1829.479271667