Molecule SMILES: N#CC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.42523, 1.01532, 0.91565
Dipole moment mu (Debye): 3.8916
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1261.3795
Zero-point vibrational energy (Hartree): 0.137696
Internal energy at 0 K (Hartree): -380.868117
Internal energy at 298.15 K (Hartree): -380.86033
Enthalpy at 298.15 K (Hartree): -380.859386
Free energy at 298.15 K (Hartree): -380.90082
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1738.706329763
Atomization energy at 298.15 K (kcal/mol): -1748.929706391
Atomization enthalpy at 298.15 K (kcal/mol): -1758.412622399
Atomization free energy at 298.15 K (kcal/mol): -1622.9836300191