Molecule SMILES: O=C1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.89639, 2.27415, 2.08438
Dipole moment mu (Debye): 4.2681
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 697.2327
Zero-point vibrational energy (Hartree): 0.110118
Internal energy at 0 K (Hartree): -382.573991
Internal energy at 298.15 K (Hartree): -382.568506
Enthalpy at 298.15 K (Hartree): -382.567562
Free energy at 298.15 K (Hartree): -382.603408
Heat capacity at 298.15 K (cal/mol K): 22.418
Atomization energy at 0 K (kcal/mol): -1482.529545567
Atomization energy at 298.15 K (kcal/mol): -1491.531162172
Atomization enthalpy at 298.15 K (kcal/mol): -1499.235717674
Atomization free energy at 298.15 K (kcal/mol): -1387.34709792