Molecule SMILES: CC1C(O)C2COC12C
Rotational constants A, B, C (GHz): 2.2301, 1.71463, 1.32246
Dipole moment mu (Debye): 1.4205
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1080.1382
Zero-point vibrational energy (Hartree): 0.181479
Internal energy at 0 K (Hartree): -424.199283
Internal energy at 298.15 K (Hartree): -424.190076
Enthalpy at 298.15 K (Hartree): -424.189132
Free energy at 298.15 K (Hartree): -424.233047
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1970.0299925051
Atomization energy at 298.15 K (kcal/mol): -1982.916517329
Atomization enthalpy at 298.15 K (kcal/mol): -1994.771417357
Atomization free energy at 298.15 K (kcal/mol): -1828.33532276