Molecule SMILES: Cc1c2c(co1)nco2
Rotational constants A, B, C (GHz): 3.51821, 1.64543, 1.12899
Dipole moment mu (Debye): 1.5713
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1002.4513
Zero-point vibrational energy (Hartree): 0.10291
Internal energy at 0 K (Hartree): -436.713936
Internal energy at 298.15 K (Hartree): -436.707109
Enthalpy at 298.15 K (Hartree): -436.706164
Free energy at 298.15 K (Hartree): -436.745361
Heat capacity at 298.15 K (cal/mol K): 25.793
Atomization energy at 0 K (kcal/mol): -1517.89407028
Atomization energy at 298.15 K (kcal/mol): -1526.053569807
Atomization enthalpy at 298.15 K (kcal/mol): -1533.756870291
Atomization free energy at 298.15 K (kcal/mol): -1421.221916267