Molecule SMILES: O=C1CN=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.18386, 0.98592, 0.88462
Dipole moment mu (Debye): 1.985
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1272.7681
Zero-point vibrational energy (Hartree): 0.126448
Internal energy at 0 K (Hartree): -434.092339
Internal energy at 298.15 K (Hartree): -434.084641
Enthalpy at 298.15 K (Hartree): -434.083697
Free energy at 298.15 K (Hartree): -434.125147
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1594.127628654
Atomization energy at 298.15 K (kcal/mol): -1603.517045821
Atomization enthalpy at 298.15 K (kcal/mol): -1612.406965824
Atomization free energy at 298.15 K (kcal/mol): -1484.59216765