Molecule SMILES: OCC1C2C=CCC12O
Rotational constants A, B, C (GHz): 2.3521, 1.43268, 1.13871
Dipole moment mu (Debye): 2.8078
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1140.1734
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -423.009271
Internal energy at 298.15 K (Hartree): -423.000705
Enthalpy at 298.15 K (Hartree): -422.999761
Free energy at 298.15 K (Hartree): -423.042318
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1851.1383723111
Atomization energy at 298.15 K (kcal/mol): -1862.6500249161
Atomization enthalpy at 298.15 K (kcal/mol): -1873.318932934
Atomization free energy at 298.15 K (kcal/mol): -1722.3647403851