Molecule SMILES: CC1C2COCC12
Rotational constants A, B, C (GHz): 4.00294, 2.60431, 2.59233
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 657.5244
Zero-point vibrational energy (Hartree): 0.150344
Internal energy at 0 K (Hartree): -309.711438
Internal energy at 298.15 K (Hartree): -309.705034
Enthalpy at 298.15 K (Hartree): -309.70409
Free energy at 298.15 K (Hartree): -309.741359
Heat capacity at 298.15 K (cal/mol K): 24.648
Atomization energy at 0 K (kcal/mol): -1608.617438973
Atomization energy at 298.15 K (kcal/mol): -1619.7080330391
Atomization enthalpy at 298.15 K (kcal/mol): -1629.192204065
Atomization free energy at 298.15 K (kcal/mol): -1496.392474395