Molecule SMILES: CC1C(O)C1OCCO
Rotational constants A, B, C (GHz): 2.54722, 0.98663, 0.97375
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1377.209
Zero-point vibrational energy (Hartree): 0.180124
Internal energy at 0 K (Hartree): -461.324487
Internal energy at 298.15 K (Hartree): -461.31396
Enthalpy at 298.15 K (Hartree): -461.313016
Free energy at 298.15 K (Hartree): -461.360665
Heat capacity at 298.15 K (cal/mol K): 37.596
Atomization energy at 0 K (kcal/mol): -1911.9207765781
Atomization energy at 298.15 K (kcal/mol): -1923.978362013
Atomization enthalpy at 298.15 K (kcal/mol): -1935.833262041
Atomization free energy at 298.15 K (kcal/mol): -1771.484889887