Molecule SMILES: N=COC1C2CN2C1=N
Rotational constants A, B, C (GHz): 3.3998, 1.0859, 0.91363
Dipole moment mu (Debye): 3.7777
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1262.486
Zero-point vibrational energy (Hartree): 0.124126
Internal energy at 0 K (Hartree): -434.007144
Internal energy at 298.15 K (Hartree): -433.998964
Enthalpy at 298.15 K (Hartree): -433.998019
Free energy at 298.15 K (Hartree): -434.041319
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1540.666999399
Atomization energy at 298.15 K (kcal/mol): -1549.7539572281
Atomization enthalpy at 298.15 K (kcal/mol): -1558.643249722
Atomization free energy at 298.15 K (kcal/mol): -1431.989343198