Molecule SMILES: c1[nH]c(c(n1)N)CO
Rotational constants A, B, C (GHz): 3.39816, 1.79164, 1.21856
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 947.5001
Zero-point vibrational energy (Hartree): 0.120767
Internal energy at 0 K (Hartree): -396.007909
Internal energy at 298.15 K (Hartree): -396.000032
Enthalpy at 298.15 K (Hartree): -395.999088
Free energy at 298.15 K (Hartree): -396.040627
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1444.995094732
Atomization energy at 298.15 K (kcal/mol): -1453.383007535
Atomization enthalpy at 298.15 K (kcal/mol): -1461.680559042
Atomization free energy at 298.15 K (kcal/mol): -1344.530276323