Molecule SMILES: CCC1OC1C(C)C=O
Rotational constants A, B, C (GHz): 2.45593, 1.09927, 0.89656
Dipole moment mu (Debye): 3.0179
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1410.4401
Zero-point vibrational energy (Hartree): 0.179409
Internal energy at 0 K (Hartree): -424.220846
Internal energy at 298.15 K (Hartree): -424.210489
Enthalpy at 298.15 K (Hartree): -424.209545
Free energy at 298.15 K (Hartree): -424.257093
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -1983.5609690721
Atomization energy at 298.15 K (kcal/mol): -1995.725858546
Atomization enthalpy at 298.15 K (kcal/mol): -2007.580758574
Atomization free energy at 298.15 K (kcal/mol): -1843.424404174