Molecule SMILES: CN1CC1C#N
Rotational constants A, B, C (GHz): 6.63385, 3.00975, 2.37975
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 51.35
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 543.9463
Zero-point vibrational energy (Hartree): 0.096563
Internal energy at 0 K (Hartree): -265.391486
Internal energy at 298.15 K (Hartree): -265.38548
Enthalpy at 298.15 K (Hartree): -265.384535
Free energy at 298.15 K (Hartree): -265.420818
Heat capacity at 298.15 K (cal/mol K): 21.063
Atomization energy at 0 K (kcal/mol): -1151.502860342
Atomization energy at 298.15 K (kcal/mol): -1158.399184252
Atomization enthalpy at 298.15 K (kcal/mol): -1164.918375253
Atomization free energy at 298.15 K (kcal/mol): -1074.417144746