Molecule SMILES: CNC(=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.46164, 1.03254, 0.85802
Dipole moment mu (Debye): 3.2046
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1305.6927
Zero-point vibrational energy (Hartree): 0.126524
Internal energy at 0 K (Hartree): -434.117029
Internal energy at 298.15 K (Hartree): -434.108545
Enthalpy at 298.15 K (Hartree): -434.107601
Free energy at 298.15 K (Hartree): -434.151158
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1609.620825864
Atomization energy at 298.15 K (kcal/mol): -1618.517020957
Atomization enthalpy at 298.15 K (kcal/mol): -1627.40694096
Atomization free energy at 298.15 K (kcal/mol): -1500.914304249