Molecule SMILES: CCC1CC(O)C1C=O
Rotational constants A, B, C (GHz): 1.92714, 1.41048, 1.00715
Dipole moment mu (Debye): 2.386
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1283.4905
Zero-point vibrational energy (Hartree): 0.180193
Internal energy at 0 K (Hartree): -424.222109
Internal energy at 298.15 K (Hartree): -424.212053
Enthalpy at 298.15 K (Hartree): -424.211109
Free energy at 298.15 K (Hartree): -424.258215
Heat capacity at 298.15 K (cal/mol K): 36.206
Atomization energy at 0 K (kcal/mol): -1984.3535129391
Atomization energy at 298.15 K (kcal/mol): -1996.7072826221
Atomization enthalpy at 298.15 K (kcal/mol): -2008.5621826501
Atomization free energy at 298.15 K (kcal/mol): -1844.1284692721