Molecule SMILES: CC1COCC(C1)C=O
Rotational constants A, B, C (GHz): 2.17988, 1.45556, 1.08719
Dipole moment mu (Debye): 2.4977
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1207.7503
Zero-point vibrational energy (Hartree): 0.182678
Internal energy at 0 K (Hartree): -424.250785
Internal energy at 298.15 K (Hartree): -424.241883
Enthalpy at 298.15 K (Hartree): -424.240939
Free energy at 298.15 K (Hartree): -424.284398
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -2002.3479610231
Atomization energy at 298.15 K (kcal/mol): -2015.425876092
Atomization enthalpy at 298.15 K (kcal/mol): -2027.28077612
Atomization free energy at 298.15 K (kcal/mol): -1860.558537419