Molecule SMILES: C1CC2COCC(C1)O2
Rotational constants A, B, C (GHz): 2.25719, 1.94598, 1.62563
Dipole moment mu (Debye): 0.4287
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 968.9035
Zero-point vibrational energy (Hartree): 0.187178
Internal energy at 0 K (Hartree): -424.243819
Internal energy at 298.15 K (Hartree): -424.236732
Enthalpy at 298.15 K (Hartree): -424.235788
Free energy at 298.15 K (Hartree): -424.274862
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1997.976733329
Atomization energy at 298.15 K (kcal/mol): -2012.1935772331
Atomization enthalpy at 298.15 K (kcal/mol): -2024.0484772611
Atomization free energy at 298.15 K (kcal/mol): -1854.574611595