Molecule SMILES: N=C1NC(=O)C=NC=N1
Rotational constants A, B, C (GHz): 2.54846, 1.80293, 1.14119
Dipole moment mu (Debye): 1.7203
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.1073
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 993.0121
Zero-point vibrational energy (Hartree): 0.091539
Internal energy at 0 K (Hartree): -448.957359
Internal energy at 298.15 K (Hartree): -448.950228
Enthalpy at 298.15 K (Hartree): -448.949284
Free energy at 298.15 K (Hartree): -448.989353
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1361.164912404
Atomization energy at 298.15 K (kcal/mol): -1368.243841433
Atomization enthalpy at 298.15 K (kcal/mol): -1375.354773421
Atomization free energy at 298.15 K (kcal/mol): -1270.866994813