Molecule SMILES: COC(C)C1(CO)CC1
Rotational constants A, B, C (GHz): 1.98104, 1.30834, 1.00772
Dipole moment mu (Debye): 0.9117
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1338.2194
Zero-point vibrational energy (Hartree): 0.203323
Internal energy at 0 K (Hartree): -425.397076
Internal energy at 298.15 K (Hartree): -425.386261
Enthalpy at 298.15 K (Hartree): -425.385317
Free energy at 298.15 K (Hartree): -425.433194
Heat capacity at 298.15 K (cal/mol K): 39.46
Atomization energy at 0 K (kcal/mol): -2093.8042602281
Atomization energy at 298.15 K (kcal/mol): -2107.4588560681
Atomization enthalpy at 298.15 K (kcal/mol): -2120.499748106
Atomization free energy at 298.15 K (kcal/mol): -1940.215784897