Molecule SMILES: N#CC#CC1CN=CO1
Rotational constants A, B, C (GHz): 5.76857, 0.72301, 0.69476
Dipole moment mu (Debye): 3.7676
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1527.8048
Zero-point vibrational energy (Hartree): 0.090393
Internal energy at 0 K (Hartree): -415.599086
Internal energy at 298.15 K (Hartree): -415.591335
Enthalpy at 298.15 K (Hartree): -415.590391
Free energy at 298.15 K (Hartree): -415.63272
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1433.896343049
Atomization energy at 298.15 K (kcal/mol): -1440.5874715161
Atomization enthalpy at 298.15 K (kcal/mol): -1447.698403504
Atomization free energy at 298.15 K (kcal/mol): -1345.243754056