Molecule SMILES: c1coc2c1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.65146, 1.61306, 1.11882
Dipole moment mu (Debye): 1.2022
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 976.7081
Zero-point vibrational energy (Hartree): 0.091885
Internal energy at 0 K (Hartree): -452.759488
Internal energy at 298.15 K (Hartree): -452.752622
Enthalpy at 298.15 K (Hartree): -452.751677
Free energy at 298.15 K (Hartree): -452.790823
Heat capacity at 298.15 K (cal/mol K): 26.149
Atomization energy at 0 K (kcal/mol): -1397.874188904
Atomization energy at 298.15 K (kcal/mol): -1405.120035327
Atomization enthalpy at 298.15 K (kcal/mol): -1412.230339806
Atomization free energy at 298.15 K (kcal/mol): -1307.522933048