Molecule SMILES: CC1C2COCC1C2O
Rotational constants A, B, C (GHz): 2.20402, 1.64918, 1.38826
Dipole moment mu (Debye): 1.3411
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1065.0129
Zero-point vibrational energy (Hartree): 0.183744
Internal energy at 0 K (Hartree): -424.209024
Internal energy at 298.15 K (Hartree): -424.200521
Enthalpy at 298.15 K (Hartree): -424.199577
Free energy at 298.15 K (Hartree): -424.242027
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1976.1425576741
Atomization energy at 298.15 K (kcal/mol): -1989.470848834
Atomization enthalpy at 298.15 K (kcal/mol): -2001.325748862
Atomization free energy at 298.15 K (kcal/mol): -1833.97035358