Molecule SMILES: COCC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.01491, 0.88981, 0.8158
Dipole moment mu (Debye): 1.4625
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1480.6453
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -424.181613
Internal energy at 298.15 K (Hartree): -424.172108
Enthalpy at 298.15 K (Hartree): -424.171163
Free energy at 298.15 K (Hartree): -424.216293
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1958.9419084751
Atomization energy at 298.15 K (kcal/mol): -1971.6414356171
Atomization enthalpy at 298.15 K (kcal/mol): -1983.495708136
Atomization free energy at 298.15 K (kcal/mol): -1817.822036974