Molecule SMILES: OCC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.57497, 1.82833, 1.27734
Dipole moment mu (Debye): 4.4278
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 924.0076
Zero-point vibrational energy (Hartree): 0.13166
Internal energy at 0 K (Hartree): -383.775752
Internal energy at 298.15 K (Hartree): -383.768545
Enthalpy at 298.15 K (Hartree): -383.767601
Free energy at 298.15 K (Hartree): -383.807441
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1608.7937690021
Atomization energy at 298.15 K (kcal/mol): -1618.491920597
Atomization enthalpy at 298.15 K (kcal/mol): -1627.382468109
Atomization free energy at 298.15 K (kcal/mol): -1501.666060031