Molecule SMILES: ON=C1CN=CN2CC12
Rotational constants A, B, C (GHz): 3.29431, 1.38572, 1.04673
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1099.8974
Zero-point vibrational energy (Hartree): 0.125382
Internal energy at 0 K (Hartree): -434.00073
Internal energy at 298.15 K (Hartree): -433.993094
Enthalpy at 298.15 K (Hartree): -433.99215
Free energy at 298.15 K (Hartree): -434.033362
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1536.642156673
Atomization energy at 298.15 K (kcal/mol): -1546.070479398
Atomization enthalpy at 298.15 K (kcal/mol): -1554.960399401
Atomization free energy at 298.15 K (kcal/mol): -1426.996254085