Molecule SMILES: OC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 4.25279, 1.38389, 1.16431
Dipole moment mu (Debye): 4.5189
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1018.6682
Zero-point vibrational energy (Hartree): 0.130203
Internal energy at 0 K (Hartree): -383.764796
Internal energy at 298.15 K (Hartree): -383.757175
Enthalpy at 298.15 K (Hartree): -383.756231
Free energy at 298.15 K (Hartree): -383.797019
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1601.918780398
Atomization energy at 298.15 K (kcal/mol): -1611.3571432671
Atomization enthalpy at 298.15 K (kcal/mol): -1620.247690779
Atomization free energy at 298.15 K (kcal/mol): -1495.126161233