Molecule SMILES: CC1CC2OC1CC2=O
Rotational constants A, B, C (GHz): 2.59653, 1.53244, 1.44047
Dipole moment mu (Debye): 2.7924
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1021.3038
Zero-point vibrational energy (Hartree): 0.160901
Internal energy at 0 K (Hartree): -423.061029
Internal energy at 298.15 K (Hartree): -423.053445
Enthalpy at 298.15 K (Hartree): -423.052501
Free energy at 298.15 K (Hartree): -423.093092
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1883.6169831331
Atomization energy at 298.15 K (kcal/mol): -1895.744849576
Atomization enthalpy at 298.15 K (kcal/mol): -1906.413757594
Atomization free energy at 298.15 K (kcal/mol): -1754.225882351