Molecule SMILES: C#CCN1CC1CC#N
Rotational constants A, B, C (GHz): 2.19188, 1.29383, 1.03185
Dipole moment mu (Debye): 4.0083
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1208.0392
Zero-point vibrational energy (Hartree): 0.134481
Internal energy at 0 K (Hartree): -380.810872
Internal energy at 298.15 K (Hartree): -380.801748
Enthalpy at 298.15 K (Hartree): -380.800804
Free energy at 298.15 K (Hartree): -380.845373
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1702.7845770581
Atomization energy at 298.15 K (kcal/mol): -1712.168974153
Atomization enthalpy at 298.15 K (kcal/mol): -1721.651890161
Atomization free energy at 298.15 K (kcal/mol): -1588.190138496