Molecule SMILES: CC1CC2(CCO2)C1O
Rotational constants A, B, C (GHz): 2.74527, 1.3787, 1.23615
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1136.9853
Zero-point vibrational energy (Hartree): 0.18234
Internal energy at 0 K (Hartree): -424.20339
Internal energy at 298.15 K (Hartree): -424.194507
Enthalpy at 298.15 K (Hartree): -424.193563
Free energy at 298.15 K (Hartree): -424.236953
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1972.6071719681
Atomization energy at 298.15 K (kcal/mol): -1985.6970097081
Atomization enthalpy at 298.15 K (kcal/mol): -1997.551909736
Atomization free energy at 298.15 K (kcal/mol): -1830.7863729141