Molecule SMILES: CNc1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 2.42851, 1.30438, 0.86464
Dipole moment mu (Debye): 0.5126
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.1542
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1295.0454
Zero-point vibrational energy (Hartree): 0.135245
Internal energy at 0 K (Hartree): -455.152863
Internal energy at 298.15 K (Hartree): -455.143215
Enthalpy at 298.15 K (Hartree): -455.142271
Free energy at 298.15 K (Hartree): -455.187345
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -1644.035301951
Atomization energy at 298.15 K (kcal/mol): -1653.089629312
Atomization enthalpy at 298.15 K (kcal/mol): -1662.57254532
Atomization free energy at 298.15 K (kcal/mol): -1528.916893374