Molecule SMILES: N=C1NC=NC1C1CC1
Rotational constants A, B, C (GHz): 3.00115, 1.3778, 0.99842
Dipole moment mu (Debye): 3.2235
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1177.2894
Zero-point vibrational energy (Hartree): 0.149395
Internal energy at 0 K (Hartree): -398.136191
Internal energy at 298.15 K (Hartree): -398.128008
Enthalpy at 298.15 K (Hartree): -398.127064
Free energy at 298.15 K (Hartree): -398.169664
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1757.978386171
Atomization energy at 298.15 K (kcal/mol): -1768.84119447
Atomization enthalpy at 298.15 K (kcal/mol): -1778.917106483
Atomization free energy at 298.15 K (kcal/mol): -1635.745280552