Molecule SMILES: N=C1OCC2CC1N2
Rotational constants A, B, C (GHz): 3.64747, 2.269, 1.79166
Dipole moment mu (Debye): 3.7632
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 767.7267
Zero-point vibrational energy (Hartree): 0.134284
Internal energy at 0 K (Hartree): -379.903735
Internal energy at 298.15 K (Hartree): -379.897559
Enthalpy at 298.15 K (Hartree): -379.896614
Free energy at 298.15 K (Hartree): -379.93394
Heat capacity at 298.15 K (cal/mol K): 24.597
Atomization energy at 0 K (kcal/mol): -1528.22914351
Atomization energy at 298.15 K (kcal/mol): -1538.573629375
Atomization enthalpy at 298.15 K (kcal/mol): -1547.463549378
Atomization free energy at 298.15 K (kcal/mol): -1419.810021017