Molecule SMILES: ON=C1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.59498, 1.36425, 0.99064
Dipole moment mu (Debye): 4.401
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1158.2761
Zero-point vibrational energy (Hartree): 0.112279
Internal energy at 0 K (Hartree): -416.748537
Internal energy at 298.15 K (Hartree): -416.740527
Enthalpy at 298.15 K (Hartree): -416.739583
Free energy at 298.15 K (Hartree): -416.781245
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1527.335570694
Atomization energy at 298.15 K (kcal/mol): -1535.6412798181
Atomization enthalpy at 298.15 K (kcal/mol): -1543.938203816
Atomization free energy at 298.15 K (kcal/mol): -1424.7309465951