Molecule SMILES: N#CC1OC1C#N
Rotational constants A, B, C (GHz): 4.28652, 2.38236, 1.67029
Dipole moment mu (Debye): 5.0272
Isotropic polarizability alpha (Bohr^3): 48.83
HOMO energy (Hartree): -0.3308
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 674.8434
Zero-point vibrational energy (Hartree): 0.054603
Internal energy at 0 K (Hartree): -338.21721
Internal energy at 298.15 K (Hartree): -338.211069
Enthalpy at 298.15 K (Hartree): -338.210125
Free energy at 298.15 K (Hartree): -338.247568
Heat capacity at 298.15 K (cal/mol K): 20.692
Atomization energy at 0 K (kcal/mol): -1002.304437975
Atomization energy at 298.15 K (kcal/mol): -1006.450389938
Atomization enthalpy at 298.15 K (kcal/mol): -1011.190592924
Atomization free energy at 298.15 K (kcal/mol): -943.22132808