Molecule SMILES: OC1CN2CCN=C12
Rotational constants A, B, C (GHz): 4.27535, 1.85764, 1.43514
Dipole moment mu (Debye): 2.5686
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 864.8764
Zero-point vibrational energy (Hartree): 0.132769
Internal energy at 0 K (Hartree): -379.897347
Internal energy at 298.15 K (Hartree): -379.890481
Enthalpy at 298.15 K (Hartree): -379.889537
Free energy at 298.15 K (Hartree): -379.928369
Heat capacity at 298.15 K (cal/mol K): 26.011
Atomization energy at 0 K (kcal/mol): -1524.2206160181
Atomization energy at 298.15 K (kcal/mol): -1534.132120673
Atomization enthalpy at 298.15 K (kcal/mol): -1543.022668185
Atomization free energy at 298.15 K (kcal/mol): -1416.314168378