Molecule SMILES: Cn1cc(nc1)NC=O
Rotational constants A, B, C (GHz): 3.80867, 1.10175, 0.85919
Dipole moment mu (Debye): 2.7704
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1289.4273
Zero-point vibrational energy (Hartree): 0.12612
Internal energy at 0 K (Hartree): -434.133931
Internal energy at 298.15 K (Hartree): -434.125614
Enthalpy at 298.15 K (Hartree): -434.12467
Free energy at 298.15 K (Hartree): -434.16752
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1620.226982982
Atomization energy at 298.15 K (kcal/mol): -1629.227972078
Atomization enthalpy at 298.15 K (kcal/mol): -1638.117892081
Atomization free energy at 298.15 K (kcal/mol): -1511.181606507