Molecule SMILES: OC12C3CC1OC23C=O
Rotational constants A, B, C (GHz): 2.76182, 1.53644, 1.26264
Dipole moment mu (Debye): 3.8484
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1003.496
Zero-point vibrational energy (Hartree): 0.111273
Internal energy at 0 K (Hartree): -457.692319
Internal energy at 298.15 K (Hartree): -457.684886
Enthalpy at 298.15 K (Hartree): -457.683941
Free energy at 298.15 K (Hartree): -457.724264
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1516.2575268081
Atomization energy at 298.15 K (kcal/mol): -1524.925308625
Atomization enthalpy at 298.15 K (kcal/mol): -1533.221605114
Atomization free energy at 298.15 K (kcal/mol): -1413.278279836