Molecule SMILES: c1conc1CNC=O
Rotational constants A, B, C (GHz): 4.0638, 1.03364, 0.88212
Dipole moment mu (Debye): 1.6729
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1250.2923
Zero-point vibrational energy (Hartree): 0.113764
Internal energy at 0 K (Hartree): -453.96267
Internal energy at 298.15 K (Hartree): -453.954723
Enthalpy at 298.15 K (Hartree): -453.953779
Free energy at 298.15 K (Hartree): -453.996478
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1525.030102628
Atomization energy at 298.15 K (kcal/mol): -1533.37471731
Atomization enthalpy at 298.15 K (kcal/mol): -1541.671641308
Atomization free energy at 298.15 K (kcal/mol): -1422.8597147571