Molecule SMILES: CC1COCC1CC=O
Rotational constants A, B, C (GHz): 2.5659, 1.12464, 0.8914
Dipole moment mu (Debye): 3.837
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1356.1366
Zero-point vibrational energy (Hartree): 0.181861
Internal energy at 0 K (Hartree): -424.240679
Internal energy at 298.15 K (Hartree): -424.231127
Enthalpy at 298.15 K (Hartree): -424.230183
Free energy at 298.15 K (Hartree): -424.276394
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1996.0063550691
Atomization energy at 298.15 K (kcal/mol): -2008.6763892881
Atomization enthalpy at 298.15 K (kcal/mol): -2020.531289316
Atomization free energy at 298.15 K (kcal/mol): -1855.535955383