Molecule SMILES: CC(O)C1CC1C1CC1
Rotational constants A, B, C (GHz): 2.91917, 0.99501, 0.81355
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1503.0405
Zero-point vibrational energy (Hartree): 0.204411
Internal energy at 0 K (Hartree): -388.262394
Internal energy at 298.15 K (Hartree): -388.252248
Enthalpy at 298.15 K (Hartree): -388.251304
Free energy at 298.15 K (Hartree): -388.29827
Heat capacity at 298.15 K (cal/mol K): 37.911
Atomization energy at 0 K (kcal/mol): -2145.965945853
Atomization energy at 298.15 K (kcal/mol): -2160.040972723
Atomization enthalpy at 298.15 K (kcal/mol): -2173.081864761
Atomization free energy at 298.15 K (kcal/mol): -1992.481637016