Molecule SMILES: CC1CC2C(CO)C12O
Rotational constants A, B, C (GHz): 2.17195, 1.24696, 1.09111
Dipole moment mu (Debye): 0.935
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1254.2565
Zero-point vibrational energy (Hartree): 0.181209
Internal energy at 0 K (Hartree): -424.185737
Internal energy at 298.15 K (Hartree): -424.176007
Enthalpy at 298.15 K (Hartree): -424.175062
Free energy at 298.15 K (Hartree): -424.220031
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -1961.5297555911
Atomization energy at 298.15 K (kcal/mol): -1974.0880932081
Atomization enthalpy at 298.15 K (kcal/mol): -1985.9423657271
Atomization free energy at 298.15 K (kcal/mol): -1820.1676656161