Molecule SMILES: Cc1c(cc([nH]1)O)NC
Rotational constants A, B, C (GHz): 2.31236, 1.32803, 0.8538
Dipole moment mu (Debye): 0.8381
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.1521
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1346.8435
Zero-point vibrational energy (Hartree): 0.158567
Internal energy at 0 K (Hartree): -419.232373
Internal energy at 298.15 K (Hartree): -419.222271
Enthalpy at 298.15 K (Hartree): -419.221327
Free energy at 298.15 K (Hartree): -419.267483
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -1830.26177539
Atomization energy at 298.15 K (kcal/mol): -1840.808946662
Atomization enthalpy at 298.15 K (kcal/mol): -1851.47785468
Atomization free energy at 298.15 K (kcal/mol): -1702.4225043651