Molecule SMILES: OC1CC(NC1=N)C#N
Rotational constants A, B, C (GHz): 3.00078, 1.21796, 1.01649
Dipole moment mu (Debye): 3.4621
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1161.6861
Zero-point vibrational energy (Hartree): 0.125775
Internal energy at 0 K (Hartree): -434.092818
Internal energy at 298.15 K (Hartree): -434.084527
Enthalpy at 298.15 K (Hartree): -434.083583
Free energy at 298.15 K (Hartree): -434.126053
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1594.4282054651
Atomization energy at 298.15 K (kcal/mol): -1603.445509795
Atomization enthalpy at 298.15 K (kcal/mol): -1612.335429798
Atomization free energy at 298.15 K (kcal/mol): -1485.160690804