Molecule SMILES: N#CC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.67629, 1.33545, 1.01918
Dipole moment mu (Debye): 2.7749
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.3517
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1080.4179
Zero-point vibrational energy (Hartree): 0.052479
Internal energy at 0 K (Hartree): -430.444462
Internal energy at 298.15 K (Hartree): -430.436498
Enthalpy at 298.15 K (Hartree): -430.435554
Free energy at 298.15 K (Hartree): -430.477527
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1188.606840003
Atomization energy at 298.15 K (kcal/mol): -1192.498023312
Atomization enthalpy at 298.15 K (kcal/mol): -1197.829967285
Atomization free energy at 298.15 K (kcal/mol): -1119.345534128