Molecule SMILES: CN=c1n(cc(o1)O)C
Rotational constants A, B, C (GHz): 2.30836, 1.51399, 0.92563
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1236.1163
Zero-point vibrational energy (Hartree): 0.133798
Internal energy at 0 K (Hartree): -455.156368
Internal energy at 298.15 K (Hartree): -455.146372
Enthalpy at 298.15 K (Hartree): -455.145428
Free energy at 298.15 K (Hartree): -455.192658
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1646.234720996
Atomization energy at 298.15 K (kcal/mol): -1655.070675225
Atomization enthalpy at 298.15 K (kcal/mol): -1664.553591233
Atomization free energy at 298.15 K (kcal/mol): -1532.250848691