Molecule SMILES: CC(CO)CCC1CC1
Rotational constants A, B, C (GHz): 4.67358, 0.56669, 0.54632
Dipole moment mu (Debye): 1.353
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 2113.0813
Zero-point vibrational energy (Hartree): 0.227588
Internal energy at 0 K (Hartree): -389.479584
Internal energy at 298.15 K (Hartree): -389.468554
Enthalpy at 298.15 K (Hartree): -389.46761
Free energy at 298.15 K (Hartree): -389.516633
Heat capacity at 298.15 K (cal/mol K): 40.172
Atomization energy at 0 K (kcal/mol): -2281.912005649
Atomization energy at 298.15 K (kcal/mol): -2297.209420051
Atomization enthalpy at 298.15 K (kcal/mol): -2311.436304099
Atomization free energy at 298.15 K (kcal/mol): -2115.792803097