Molecule SMILES: Cn1nc(c(n1)N)CO
Rotational constants A, B, C (GHz): 3.20396, 1.2153, 0.92566
Dipole moment mu (Debye): 1.6467
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1249.0365
Zero-point vibrational energy (Hartree): 0.137408
Internal energy at 0 K (Hartree): -451.328702
Internal energy at 298.15 K (Hartree): -451.319595
Enthalpy at 298.15 K (Hartree): -451.318651
Free energy at 298.15 K (Hartree): -451.36364
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1593.500747163
Atomization energy at 298.15 K (kcal/mol): -1602.893929384
Atomization enthalpy at 298.15 K (kcal/mol): -1612.376845392
Atomization free energy at 298.15 K (kcal/mol): -1478.308292524