Molecule SMILES: CC(CCC=O)C1CO1
Rotational constants A, B, C (GHz): 3.61199, 0.67464, 0.597
Dipole moment mu (Debye): 3.2583
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1836.9743
Zero-point vibrational energy (Hartree): 0.179564
Internal energy at 0 K (Hartree): -424.216504
Internal energy at 298.15 K (Hartree): -424.20619
Enthalpy at 298.15 K (Hartree): -424.205246
Free energy at 298.15 K (Hartree): -424.253304
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1980.8363249941
Atomization energy at 298.15 K (kcal/mol): -1993.0281973551
Atomization enthalpy at 298.15 K (kcal/mol): -2004.883097383
Atomization free energy at 298.15 K (kcal/mol): -1841.0467725731