Molecule SMILES: Cn1c(ccn1)NC=O
Rotational constants A, B, C (GHz): 3.22843, 1.29043, 0.92738
Dipole moment mu (Debye): 4.3812
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1196.3104
Zero-point vibrational energy (Hartree): 0.125641
Internal energy at 0 K (Hartree): -434.108273
Internal energy at 298.15 K (Hartree): -434.099842
Enthalpy at 298.15 K (Hartree): -434.098898
Free energy at 298.15 K (Hartree): -434.142159
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1604.12635706
Atomization energy at 298.15 K (kcal/mol): -1613.0558101301
Atomization enthalpy at 298.15 K (kcal/mol): -1621.945730133
Atomization free energy at 298.15 K (kcal/mol): -1495.267350758