Molecule SMILES: CC1(CO)C2COC12C
Rotational constants A, B, C (GHz): 2.54385, 1.32313, 1.12381
Dipole moment mu (Debye): 0.3792
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1194.5511
Zero-point vibrational energy (Hartree): 0.180583
Internal energy at 0 K (Hartree): -424.183051
Internal energy at 298.15 K (Hartree): -424.173369
Enthalpy at 298.15 K (Hartree): -424.172425
Free energy at 298.15 K (Hartree): -424.217055
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -1959.844266417
Atomization energy at 298.15 K (kcal/mol): -1972.432724466
Atomization enthalpy at 298.15 K (kcal/mol): -1984.287624494
Atomization free energy at 298.15 K (kcal/mol): -1818.300198832