Molecule SMILES: CC1C2COC1C2(C)O
Rotational constants A, B, C (GHz): 2.72891, 1.60337, 1.28743
Dipole moment mu (Debye): 1.6493
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1073.2672
Zero-point vibrational energy (Hartree): 0.183052
Internal energy at 0 K (Hartree): -424.209967
Internal energy at 298.15 K (Hartree): -424.201546
Enthalpy at 298.15 K (Hartree): -424.200602
Free energy at 298.15 K (Hartree): -424.242198
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1976.7342986611
Atomization energy at 298.15 K (kcal/mol): -1990.114045559
Atomization enthalpy at 298.15 K (kcal/mol): -2001.968945587
Atomization free energy at 298.15 K (kcal/mol): -1834.077657619