Molecule SMILES: O=CC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.29503, 1.73955, 1.69817
Dipole moment mu (Debye): 3.015
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 798.9809
Zero-point vibrational energy (Hartree): 0.107166
Internal energy at 0 K (Hartree): -382.477801
Internal energy at 298.15 K (Hartree): -382.471532
Enthalpy at 298.15 K (Hartree): -382.470588
Free energy at 298.15 K (Hartree): -382.508481
Heat capacity at 298.15 K (cal/mol K): 23.715
Atomization energy at 0 K (kcal/mol): -1422.1694548571
Atomization energy at 298.15 K (kcal/mol): -1430.679104406
Atomization enthalpy at 298.15 K (kcal/mol): -1438.383659908
Atomization free energy at 298.15 K (kcal/mol): -1327.779551077