Molecule SMILES: CNC(=O)n1cnnc1
Rotational constants A, B, C (GHz): 4.66568, 1.07101, 0.88191
Dipole moment mu (Debye): 5.9851
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1250.759
Zero-point vibrational energy (Hartree): 0.113969
Internal energy at 0 K (Hartree): -450.169261
Internal energy at 298.15 K (Hartree): -450.160903
Enthalpy at 298.15 K (Hartree): -450.159959
Free energy at 298.15 K (Hartree): -450.203494
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1493.792704608
Atomization energy at 298.15 K (kcal/mol): -1501.878785582
Atomization enthalpy at 298.15 K (kcal/mol): -1510.17570958
Atomization free energy at 298.15 K (kcal/mol): -1391.528817896