Molecule SMILES: CC1CC(C=O)C1CO
Rotational constants A, B, C (GHz): 2.067, 1.4147, 1.02081
Dipole moment mu (Debye): 3.9741
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1252.6025
Zero-point vibrational energy (Hartree): 0.181186
Internal energy at 0 K (Hartree): -424.221681
Internal energy at 298.15 K (Hartree): -424.211953
Enthalpy at 298.15 K (Hartree): -424.211009
Free energy at 298.15 K (Hartree): -424.256509
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1984.0849390871
Atomization energy at 298.15 K (kcal/mol): -1996.6445317221
Atomization enthalpy at 298.15 K (kcal/mol): -2008.49943175
Atomization free energy at 298.15 K (kcal/mol): -1843.0579389181