Molecule SMILES: C1CC1(CCO)CC=O
Rotational constants A, B, C (GHz): 1.6209, 1.30538, 0.81771
Dipole moment mu (Debye): 2.4944
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1447.9172
Zero-point vibrational energy (Hartree): 0.179933
Internal energy at 0 K (Hartree): -424.215566
Internal energy at 298.15 K (Hartree): -424.205229
Enthalpy at 298.15 K (Hartree): -424.204285
Free energy at 298.15 K (Hartree): -424.252401
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1980.2477215521
Atomization energy at 298.15 K (kcal/mol): -1992.4251612061
Atomization enthalpy at 298.15 K (kcal/mol): -2004.280061234
Atomization free energy at 298.15 K (kcal/mol): -1840.480131946