Molecule SMILES: O=C1NCC11CN=CN1
Rotational constants A, B, C (GHz): 3.16608, 1.39844, 1.25851
Dipole moment mu (Debye): 3.9493
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1023.1729
Zero-point vibrational energy (Hartree): 0.126504
Internal energy at 0 K (Hartree): -434.093027
Internal energy at 298.15 K (Hartree): -434.085283
Enthalpy at 298.15 K (Hartree): -434.084338
Free energy at 298.15 K (Hartree): -434.125765
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1594.559354846
Atomization energy at 298.15 K (kcal/mol): -1603.919906599
Atomization enthalpy at 298.15 K (kcal/mol): -1612.809199093
Atomization free energy at 298.15 K (kcal/mol): -1484.9799682121