Molecule SMILES: OC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 3.35812, 1.89759, 1.507
Dipole moment mu (Debye): 3.6252
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 837.0143
Zero-point vibrational energy (Hartree): 0.108352
Internal energy at 0 K (Hartree): -378.656894
Internal energy at 298.15 K (Hartree): -378.650138
Enthalpy at 298.15 K (Hartree): -378.649194
Free energy at 298.15 K (Hartree): -378.687759
Heat capacity at 298.15 K (cal/mol K): 25.778
Atomization energy at 0 K (kcal/mol): -1373.6768143551
Atomization energy at 298.15 K (kcal/mol): -1381.8802395121
Atomization enthalpy at 298.15 K (kcal/mol): -1389.584795014
Atomization free energy at 298.15 K (kcal/mol): -1279.0428095741