Molecule SMILES: CNC(=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.57803, 1.0022, 0.8265
Dipole moment mu (Debye): 1.3923
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1334.5337
Zero-point vibrational energy (Hartree): 0.126419
Internal energy at 0 K (Hartree): -434.120923
Internal energy at 298.15 K (Hartree): -434.1123
Enthalpy at 298.15 K (Hartree): -434.111356
Free energy at 298.15 K (Hartree): -434.155824
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1612.06434591
Atomization energy at 298.15 K (kcal/mol): -1620.873317252
Atomization enthalpy at 298.15 K (kcal/mol): -1629.763237255
Atomization free energy at 298.15 K (kcal/mol): -1503.842261243