Molecule SMILES: c1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 7.70912, 2.05439, 1.62682
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 52.29
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 702.2303
Zero-point vibrational energy (Hartree): 0.092232
Internal energy at 0 K (Hartree): -356.711832
Internal energy at 298.15 K (Hartree): -356.70537
Enthalpy at 298.15 K (Hartree): -356.704426
Free energy at 298.15 K (Hartree): -356.741748
Heat capacity at 298.15 K (cal/mol K): 24.035
Atomization energy at 0 K (kcal/mol): -1163.394783401
Atomization energy at 298.15 K (kcal/mol): -1170.004335698
Atomization enthalpy at 298.15 K (kcal/mol): -1176.523526699
Atomization free energy at 298.15 K (kcal/mol): -1083.669764951