Molecule SMILES: CCc1cc(oc1N)O
Rotational constants A, B, C (GHz): 2.53991, 1.23557, 0.88056
Dipole moment mu (Debye): 1.9141
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1321.8176
Zero-point vibrational energy (Hartree): 0.146926
Internal energy at 0 K (Hartree): -439.117456
Internal energy at 298.15 K (Hartree): -439.108022
Enthalpy at 298.15 K (Hartree): -439.107078
Free energy at 298.15 K (Hartree): -439.15183
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1770.421262132
Atomization energy at 298.15 K (kcal/mol): -1780.499056672
Atomization enthalpy at 298.15 K (kcal/mol): -1790.5749686851
Atomization free energy at 298.15 K (kcal/mol): -1648.8577086161