Molecule SMILES: COC(=O)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.51216, 1.25214, 1.00713
Dipole moment mu (Debye): 1.513
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1296.9802
Zero-point vibrational energy (Hartree): 0.180392
Internal energy at 0 K (Hartree): -424.260211
Internal energy at 298.15 K (Hartree): -424.24997
Enthalpy at 298.15 K (Hartree): -424.249026
Free energy at 298.15 K (Hartree): -424.295326
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2008.2628608571
Atomization energy at 298.15 K (kcal/mol): -2020.500541375
Atomization enthalpy at 298.15 K (kcal/mol): -2032.355441403
Atomization free energy at 298.15 K (kcal/mol): -1867.415955771