Molecule SMILES: N=C1OC2C3CCC12N3
Rotational constants A, B, C (GHz): 3.62151, 1.45308, 1.43023
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 966.4928
Zero-point vibrational energy (Hartree): 0.137822
Internal energy at 0 K (Hartree): -417.880175
Internal energy at 298.15 K (Hartree): -417.873369
Enthalpy at 298.15 K (Hartree): -417.872425
Free energy at 298.15 K (Hartree): -417.911138
Heat capacity at 298.15 K (cal/mol K): 28.017
Atomization energy at 0 K (kcal/mol): -1609.596980522
Atomization energy at 298.15 K (kcal/mol): -1620.43531597
Atomization enthalpy at 298.15 K (kcal/mol): -1629.918231978
Atomization free energy at 298.15 K (kcal/mol): -1492.526391446