Molecule SMILES: CCC1CC1CC1CO1
Rotational constants A, B, C (GHz): 4.82472, 0.65455, 0.62051
Dipole moment mu (Debye): 1.6985
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 1882.7841
Zero-point vibrational energy (Hartree): 0.204762
Internal energy at 0 K (Hartree): -388.259165
Internal energy at 298.15 K (Hartree): -388.249173
Enthalpy at 298.15 K (Hartree): -388.248229
Free energy at 298.15 K (Hartree): -388.295224
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -2143.9397192921
Atomization energy at 298.15 K (kcal/mol): -2158.1113825481
Atomization enthalpy at 298.15 K (kcal/mol): -2171.152274586
Atomization free energy at 298.15 K (kcal/mol): -1990.5702446021