Molecule SMILES: Cc1c2c(co1)COC2
Rotational constants A, B, C (GHz): 3.25559, 1.47548, 1.0364
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1120.95
Zero-point vibrational energy (Hartree): 0.137245
Internal energy at 0 K (Hartree): -421.851104
Internal energy at 298.15 K (Hartree): -421.843252
Enthalpy at 298.15 K (Hartree): -421.842308
Free energy at 298.15 K (Hartree): -421.883979
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1752.2297762221
Atomization energy at 298.15 K (kcal/mol): -1762.412364765
Atomization enthalpy at 298.15 K (kcal/mol): -1771.895280773
Atomization free energy at 298.15 K (kcal/mol): -1636.71917452