Molecule SMILES: N=C1NC=NC1C1CN1
Rotational constants A, B, C (GHz): 2.94347, 1.44455, 1.1145
Dipole moment mu (Debye): 4.2609
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1094.1453
Zero-point vibrational energy (Hartree): 0.138667
Internal energy at 0 K (Hartree): -414.178119
Internal energy at 298.15 K (Hartree): -414.170275
Enthalpy at 298.15 K (Hartree): -414.169331
Free energy at 298.15 K (Hartree): -414.21097
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1635.684412179
Atomization energy at 298.15 K (kcal/mol): -1645.870765776
Atomization enthalpy at 298.15 K (kcal/mol): -1655.353681784
Atomization free energy at 298.15 K (kcal/mol): -1519.438369929