Molecule SMILES: CC(O)CC1CC1O
Rotational constants A, B, C (GHz): 3.6167, 1.13378, 1.03
Dipole moment mu (Debye): 1.8851
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1228.8145
Zero-point vibrational energy (Hartree): 0.175181
Internal energy at 0 K (Hartree): -386.122218
Internal energy at 298.15 K (Hartree): -386.11284
Enthalpy at 298.15 K (Hartree): -386.111896
Free energy at 298.15 K (Hartree): -386.156541
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1825.519062368
Atomization energy at 298.15 K (kcal/mol): -1837.4091029
Atomization enthalpy at 298.15 K (kcal/mol): -1848.671634432
Atomization free energy at 298.15 K (kcal/mol): -1693.302288559