Molecule SMILES: c1cnc(=O)ncn1
Rotational constants A, B, C (GHz): 3.61285, 2.52024, 1.77421
Dipole moment mu (Debye): 4.5143
Isotropic polarizability alpha (Bohr^3): 58.25
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 697.7962
Zero-point vibrational energy (Hartree): 0.073839
Internal energy at 0 K (Hartree): -393.595801
Internal energy at 298.15 K (Hartree): -393.589921
Enthalpy at 298.15 K (Hartree): -393.588977
Free energy at 298.15 K (Hartree): -393.625813
Heat capacity at 298.15 K (cal/mol K): 21.493
Atomization energy at 0 K (kcal/mol): -1187.078855588
Atomization energy at 298.15 K (kcal/mol): -1193.165692888
Atomization enthalpy at 298.15 K (kcal/mol): -1199.091260375
Atomization free energy at 298.15 K (kcal/mol): -1111.657921369