Molecule SMILES: CCC1(O)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.18745, 1.4234, 1.27491
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1067.912
Zero-point vibrational energy (Hartree): 0.157996
Internal energy at 0 K (Hartree): -422.975491
Internal energy at 298.15 K (Hartree): -422.967066
Enthalpy at 298.15 K (Hartree): -422.966122
Free energy at 298.15 K (Hartree): -423.008234
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1829.941118291
Atomization energy at 298.15 K (kcal/mol): -1841.541249665
Atomization enthalpy at 298.15 K (kcal/mol): -1852.210157683
Atomization free energy at 298.15 K (kcal/mol): -1700.976723629