Molecule SMILES: c1coc2c1cc([nH]2)O
Rotational constants A, B, C (GHz): 5.26791, 1.27374, 1.02573
Dipole moment mu (Debye): 1.4013
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1067.3241
Zero-point vibrational energy (Hartree): 0.102515
Internal energy at 0 K (Hartree): -436.71346
Internal energy at 298.15 K (Hartree): -436.706062
Enthalpy at 298.15 K (Hartree): -436.705118
Free energy at 298.15 K (Hartree): -436.745222
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1517.595375996
Atomization energy at 298.15 K (kcal/mol): -1525.396567884
Atomization enthalpy at 298.15 K (kcal/mol): -1533.1004958771
Atomization free energy at 298.15 K (kcal/mol): -1421.1346925161