Molecule SMILES: OC1C2C=CCC12O
Rotational constants A, B, C (GHz): 2.73084, 2.35513, 1.81428
Dipole moment mu (Debye): 0.9019
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 792.6527
Zero-point vibrational energy (Hartree): 0.130359
Internal energy at 0 K (Hartree): -383.723363
Internal energy at 298.15 K (Hartree): -383.716171
Enthalpy at 298.15 K (Hartree): -383.715227
Free energy at 298.15 K (Hartree): -383.754167
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1575.9192000011
Atomization energy at 298.15 K (kcal/mol): -1585.6267642311
Atomization enthalpy at 298.15 K (kcal/mol): -1594.517311743
Atomization free energy at 298.15 K (kcal/mol): -1468.236145565