Molecule SMILES: Cc1c2c(co1)OCC2
Rotational constants A, B, C (GHz): 3.27411, 1.50018, 1.05203
Dipole moment mu (Debye): 2.2212
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1112.6558
Zero-point vibrational energy (Hartree): 0.137462
Internal energy at 0 K (Hartree): -421.853279
Internal energy at 298.15 K (Hartree): -421.84554
Enthalpy at 298.15 K (Hartree): -421.844595
Free energy at 298.15 K (Hartree): -421.885813
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1753.5946082971
Atomization energy at 298.15 K (kcal/mol): -1763.8481053571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.3303938561
Atomization free energy at 298.15 K (kcal/mol): -1637.870026026