Molecule SMILES: Cn1c(c(nn1)N)CO
Rotational constants A, B, C (GHz): 2.17958, 1.66338, 1.00284
Dipole moment mu (Debye): 3.1131
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1158.658
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -451.317905
Internal energy at 298.15 K (Hartree): -451.308709
Enthalpy at 298.15 K (Hartree): -451.307765
Free energy at 298.15 K (Hartree): -451.351944
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1586.72553249
Atomization energy at 298.15 K (kcal/mol): -1596.06286641
Atomization enthalpy at 298.15 K (kcal/mol): -1605.545782418
Atomization free energy at 298.15 K (kcal/mol): -1470.96894726