Molecule SMILES: Cc1c2c(co1)CCO2
Rotational constants A, B, C (GHz): 3.17803, 1.54911, 1.0656
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1105.8941
Zero-point vibrational energy (Hartree): 0.137585
Internal energy at 0 K (Hartree): -421.852871
Internal energy at 298.15 K (Hartree): -421.845175
Enthalpy at 298.15 K (Hartree): -421.844231
Free energy at 298.15 K (Hartree): -421.885243
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1753.3385846251
Atomization energy at 298.15 K (kcal/mol): -1763.619064572
Atomization enthalpy at 298.15 K (kcal/mol): -1773.10198058
Atomization free energy at 298.15 K (kcal/mol): -1637.512345896