Molecule SMILES: O=C1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.42902, 2.31058, 1.5567
Dipole moment mu (Debye): 3.9274
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 790.5054
Zero-point vibrational energy (Hartree): 0.108397
Internal energy at 0 K (Hartree): -382.552753
Internal energy at 298.15 K (Hartree): -382.546475
Enthalpy at 298.15 K (Hartree): -382.54553
Free energy at 298.15 K (Hartree): -382.583191
Heat capacity at 298.15 K (cal/mol K): 24.071
Atomization energy at 0 K (kcal/mol): -1469.2025094251
Atomization energy at 298.15 K (kcal/mol): -1477.706511393
Atomization enthalpy at 298.15 K (kcal/mol): -1485.410439386
Atomization free energy at 298.15 K (kcal/mol): -1374.660748467