Molecule SMILES: CC1C2(CO)COC12C
Rotational constants A, B, C (GHz): 2.14392, 1.31795, 1.17227
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1219.7021
Zero-point vibrational energy (Hartree): 0.180547
Internal energy at 0 K (Hartree): -424.18751
Internal energy at 298.15 K (Hartree): -424.177636
Enthalpy at 298.15 K (Hartree): -424.176692
Free energy at 298.15 K (Hartree): -424.222053
Heat capacity at 298.15 K (cal/mol K): 36.503
Atomization energy at 0 K (kcal/mol): -1962.642329048
Atomization energy at 298.15 K (kcal/mol): -1975.110305369
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9652053971
Atomization free energy at 298.15 K (kcal/mol): -1821.436488814