Molecule SMILES: C1C=CCOCO1
Rotational constants A, B, C (GHz): 3.67798, 3.35385, 1.87818
Dipole moment mu (Debye): 2.1008
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 674.6233
Zero-point vibrational energy (Hartree): 0.126692
Internal energy at 0 K (Hartree): -345.641848
Internal energy at 298.15 K (Hartree): -345.635625
Enthalpy at 298.15 K (Hartree): -345.63468
Free energy at 298.15 K (Hartree): -345.672046
Heat capacity at 298.15 K (cal/mol K): 23.063
Atomization energy at 0 K (kcal/mol): -1428.615854814
Atomization energy at 298.15 K (kcal/mol): -1438.042295012
Atomization enthalpy at 298.15 K (kcal/mol): -1446.339846519
Atomization free energy at 298.15 K (kcal/mol): -1329.679648329