Molecule SMILES: OC1(COCC=C1)C=O
Rotational constants A, B, C (GHz): 2.98613, 1.27988, 1.20852
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1089.9622
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -458.97067
Internal energy at 298.15 K (Hartree): -458.962538
Enthalpy at 298.15 K (Hartree): -458.961594
Free energy at 298.15 K (Hartree): -459.003329
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1690.5826645531
Atomization energy at 298.15 K (kcal/mol): -1700.588923067
Atomization enthalpy at 298.15 K (kcal/mol): -1710.071839075
Atomization free energy at 298.15 K (kcal/mol): -1574.6804972351