Molecule SMILES: COc1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.20632, 1.22983, 0.89816
Dipole moment mu (Debye): 1.2114
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1252.8362
Zero-point vibrational energy (Hartree): 0.136153
Internal energy at 0 K (Hartree): -455.15434
Internal energy at 298.15 K (Hartree): -455.144983
Enthalpy at 298.15 K (Hartree): -455.144039
Free energy at 298.15 K (Hartree): -455.188112
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1644.962132744
Atomization energy at 298.15 K (kcal/mol): -1654.1990652241
Atomization enthalpy at 298.15 K (kcal/mol): -1663.6819812321
Atomization free energy at 298.15 K (kcal/mol): -1529.398192777