Molecule SMILES: CC1CC(CO)C1C
Rotational constants A, B, C (GHz): 2.78088, 1.48268, 1.24547
Dipole moment mu (Debye): 1.2808
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1109.0476
Zero-point vibrational energy (Hartree): 0.199417
Internal energy at 0 K (Hartree): -350.19359
Internal energy at 298.15 K (Hartree): -350.184151
Enthalpy at 298.15 K (Hartree): -350.183206
Free energy at 298.15 K (Hartree): -350.227414
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -2006.638867565
Atomization energy at 298.15 K (kcal/mol): -2020.2683630451
Atomization enthalpy at 298.15 K (kcal/mol): -2032.716259078
Atomization free energy at 298.15 K (kcal/mol): -1860.9940286651