Molecule SMILES: OC1CC1N1C=CN=N1
Rotational constants A, B, C (GHz): 3.98344, 1.19228, 1.05593
Dipole moment mu (Debye): 3.9269
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1128.1064
Zero-point vibrational energy (Hartree): 0.125586
Internal energy at 0 K (Hartree): -434.035837
Internal energy at 298.15 K (Hartree): -434.028274
Enthalpy at 298.15 K (Hartree): -434.02733
Free energy at 298.15 K (Hartree): -434.068537
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1558.6721151361
Atomization energy at 298.15 K (kcal/mol): -1568.146246018
Atomization enthalpy at 298.15 K (kcal/mol): -1577.036166021
Atomization free energy at 298.15 K (kcal/mol): -1449.06888316