Molecule SMILES: CC1COCC1(C)C=O
Rotational constants A, B, C (GHz): 2.0348, 1.52452, 1.18808
Dipole moment mu (Debye): 3.5114
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1167.2765
Zero-point vibrational energy (Hartree): 0.181432
Internal energy at 0 K (Hartree): -424.243472
Internal energy at 298.15 K (Hartree): -424.233989
Enthalpy at 298.15 K (Hartree): -424.233045
Free energy at 298.15 K (Hartree): -424.278318
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -1997.7589877061
Atomization energy at 298.15 K (kcal/mol): -2010.472320046
Atomization enthalpy at 298.15 K (kcal/mol): -2022.327220074
Atomization free energy at 298.15 K (kcal/mol): -1856.743282699