Molecule SMILES: c1c(c([nH]c1N)CO)N
Rotational constants A, B, C (GHz): 2.2874, 1.31448, 0.87649
Dipole moment mu (Debye): 2.5893
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1307.2288
Zero-point vibrational energy (Hartree): 0.148773
Internal energy at 0 K (Hartree): -435.285194
Internal energy at 298.15 K (Hartree): -435.275539
Enthalpy at 298.15 K (Hartree): -435.274595
Free energy at 298.15 K (Hartree): -435.319683
Heat capacity at 298.15 K (cal/mol K): 35.745
Atomization energy at 0 K (kcal/mol): -1714.803256935
Atomization energy at 298.15 K (kcal/mol): -1724.741744477
Atomization enthalpy at 298.15 K (kcal/mol): -1734.81765649
Atomization free energy at 298.15 K (kcal/mol): -1592.951676788