Molecule SMILES: CC12COC1C1(CO1)C2
Rotational constants A, B, C (GHz): 2.97982, 1.44078, 1.18013
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1101.9951
Zero-point vibrational energy (Hartree): 0.158277
Internal energy at 0 K (Hartree): -422.967868
Internal energy at 298.15 K (Hartree): -422.959708
Enthalpy at 298.15 K (Hartree): -422.958763
Free energy at 298.15 K (Hartree): -423.000648
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1825.1576171841
Atomization energy at 298.15 K (kcal/mol): -1836.924038443
Atomization enthalpy at 298.15 K (kcal/mol): -1847.592318952
Atomization free energy at 298.15 K (kcal/mol): -1696.216440355