Molecule SMILES: CC1C2OC2C1C1CO1
Rotational constants A, B, C (GHz): 2.89984, 1.30153, 1.04608
Dipole moment mu (Debye): 2.5823
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1180.4815
Zero-point vibrational energy (Hartree): 0.158335
Internal energy at 0 K (Hartree): -422.960276
Internal energy at 298.15 K (Hartree): -422.951919
Enthalpy at 298.15 K (Hartree): -422.950975
Free energy at 298.15 K (Hartree): -422.993637
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1820.3935688561
Atomization energy at 298.15 K (kcal/mol): -1832.036370842
Atomization enthalpy at 298.15 K (kcal/mol): -1842.70527886
Atomization free energy at 298.15 K (kcal/mol): -1691.816974756