Molecule SMILES: CC1(OC1C=O)C1CC1
Rotational constants A, B, C (GHz): 3.31235, 1.07819, 1.00046
Dipole moment mu (Debye): 3.5509
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1261.8217
Zero-point vibrational energy (Hartree): 0.156612
Internal energy at 0 K (Hartree): -423.000577
Internal energy at 298.15 K (Hartree): -422.991378
Enthalpy at 298.15 K (Hartree): -422.990434
Free energy at 298.15 K (Hartree): -423.034884
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1845.6828090651
Atomization energy at 298.15 K (kcal/mol): -1856.7972484731
Atomization enthalpy at 298.15 K (kcal/mol): -1867.466156491
Atomization free energy at 298.15 K (kcal/mol): -1717.699838479