Molecule SMILES: CN1CC1C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.22951, 1.45311, 1.18291
Dipole moment mu (Debye): 0.6185
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1147.6333
Zero-point vibrational energy (Hartree): 0.157588
Internal energy at 0 K (Hartree): -381.965369
Internal energy at 298.15 K (Hartree): -381.956146
Enthalpy at 298.15 K (Hartree): -381.955201
Free energy at 298.15 K (Hartree): -381.999368
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1799.390215117
Atomization energy at 298.15 K (kcal/mol): -1810.489594309
Atomization enthalpy at 298.15 K (kcal/mol): -1821.157874818
Atomization free energy at 298.15 K (kcal/mol): -1671.109805265