Molecule SMILES: CCC(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.26611, 1.20652, 0.90484
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1365.6472
Zero-point vibrational energy (Hartree): 0.180462
Internal energy at 0 K (Hartree): -424.2229
Internal energy at 298.15 K (Hartree): -424.213028
Enthalpy at 298.15 K (Hartree): -424.212083
Free energy at 298.15 K (Hartree): -424.257889
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -1984.8498725581
Atomization energy at 298.15 K (kcal/mol): -1997.319103897
Atomization enthalpy at 298.15 K (kcal/mol): -2009.173376416
Atomization free energy at 298.15 K (kcal/mol): -1843.923901338