Molecule SMILES: O=C1OC2C=CCC12
Rotational constants A, B, C (GHz): 4.10644, 2.07181, 1.63884
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 773.7062
Zero-point vibrational energy (Hartree): 0.109329
Internal energy at 0 K (Hartree): -382.578279
Internal energy at 298.15 K (Hartree): -382.572287
Enthalpy at 298.15 K (Hartree): -382.571343
Free energy at 298.15 K (Hartree): -382.608521
Heat capacity at 298.15 K (cal/mol K): 23.057
Atomization energy at 0 K (kcal/mol): -1485.2203041591
Atomization energy at 298.15 K (kcal/mol): -1493.903773701
Atomization enthalpy at 298.15 K (kcal/mol): -1501.608329203
Atomization free energy at 298.15 K (kcal/mol): -1390.555551437