Molecule SMILES: N=C1NC=NC11CC1
Rotational constants A, B, C (GHz): 3.23614, 2.49178, 1.58215
Dipole moment mu (Debye): 2.9999
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 795.6546
Zero-point vibrational energy (Hartree): 0.120991
Internal energy at 0 K (Hartree): -358.858158
Internal energy at 298.15 K (Hartree): -358.851409
Enthalpy at 298.15 K (Hartree): -358.850464
Free energy at 298.15 K (Hartree): -358.888873
Heat capacity at 298.15 K (cal/mol K): 26.129
Atomization energy at 0 K (kcal/mol): -1487.700847236
Atomization energy at 298.15 K (kcal/mol): -1496.7972177
Atomization enthalpy at 298.15 K (kcal/mol): -1505.094141698
Atomization free energy at 298.15 K (kcal/mol): -1386.235151972