Molecule SMILES: OC1C=CCC1OC=O
Rotational constants A, B, C (GHz): 3.05727, 1.21958, 0.97868
Dipole moment mu (Debye): 4.0186
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1194.6107
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -458.990568
Internal energy at 298.15 K (Hartree): -458.982195
Enthalpy at 298.15 K (Hartree): -458.981251
Free energy at 298.15 K (Hartree): -459.024325
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1703.0688386351
Atomization energy at 298.15 K (kcal/mol): -1712.9238674801
Atomization enthalpy at 298.15 K (kcal/mol): -1722.406783488
Atomization free energy at 298.15 K (kcal/mol): -1587.8556761991