Molecule SMILES: Cc1c([nH]c(c1N)O)C
Rotational constants A, B, C (GHz): 2.29018, 1.53335, 0.9336
Dipole moment mu (Debye): 0.7278
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1254.1057
Zero-point vibrational energy (Hartree): 0.158857
Internal energy at 0 K (Hartree): -419.247805
Internal energy at 298.15 K (Hartree): -419.237702
Enthalpy at 298.15 K (Hartree): -419.236758
Free energy at 298.15 K (Hartree): -419.282563
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -1839.9454942781
Atomization energy at 298.15 K (kcal/mol): -1850.4920380411
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1609460591
Atomization free energy at 298.15 K (kcal/mol): -1711.885340085