Molecule SMILES: CCC12OC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.74493, 1.44195, 1.27471
Dipole moment mu (Debye): 1.6743
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1089.7997
Zero-point vibrational energy (Hartree): 0.158059
Internal energy at 0 K (Hartree): -422.980358
Internal energy at 298.15 K (Hartree): -422.971792
Enthalpy at 298.15 K (Hartree): -422.970847
Free energy at 298.15 K (Hartree): -423.013343
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1832.9952045941
Atomization energy at 298.15 K (kcal/mol): -1844.506857199
Atomization enthalpy at 298.15 K (kcal/mol): -1855.175137708
Atomization free energy at 298.15 K (kcal/mol): -1704.1826671101