Molecule SMILES: CC1CC1OC=O
Rotational constants A, B, C (GHz): 5.97716, 1.55467, 1.37415
Dipole moment mu (Debye): 3.8932
Isotropic polarizability alpha (Bohr^3): 58.56
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 882.5958
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -345.661705
Internal energy at 298.15 K (Hartree): -345.65419
Enthalpy at 298.15 K (Hartree): -345.653246
Free energy at 298.15 K (Hartree): -345.69383
Heat capacity at 298.15 K (cal/mol K): 26.065
Atomization energy at 0 K (kcal/mol): -1441.076301027
Atomization energy at 298.15 K (kcal/mol): -1449.6919995971
Atomization enthalpy at 298.15 K (kcal/mol): -1457.990178613
Atomization free energy at 298.15 K (kcal/mol): -1343.349304385