Molecule SMILES: OCC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.97005, 1.4302, 1.16807
Dipole moment mu (Debye): 3.9371
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1094.1055
Zero-point vibrational energy (Hartree): 0.161419
Internal energy at 0 K (Hartree): -423.03044
Internal energy at 298.15 K (Hartree): -423.022835
Enthalpy at 298.15 K (Hartree): -423.02189
Free energy at 298.15 K (Hartree): -423.062493
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1864.4221103321
Atomization energy at 298.15 K (kcal/mol): -1876.536799086
Atomization enthalpy at 298.15 K (kcal/mol): -1887.205079595
Atomization free energy at 298.15 K (kcal/mol): -1735.0247344601