Molecule SMILES: O=CCC1C2COC12
Rotational constants A, B, C (GHz): 5.62701, 1.13398, 1.11039
Dipole moment mu (Debye): 3.2627
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1077.4892
Zero-point vibrational energy (Hartree): 0.129554
Internal energy at 0 K (Hartree): -383.696151
Internal energy at 298.15 K (Hartree): -383.688687
Enthalpy at 298.15 K (Hartree): -383.687743
Free energy at 298.15 K (Hartree): -383.729114
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1558.843425093
Atomization energy at 298.15 K (kcal/mol): -1568.3803068751
Atomization enthalpy at 298.15 K (kcal/mol): -1577.270854387
Atomization free energy at 298.15 K (kcal/mol): -1452.5151625881