Molecule SMILES: CC1CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.74727, 1.70802, 1.28917
Dipole moment mu (Debye): 2.5569
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1009.6481
Zero-point vibrational energy (Hartree): 0.15409
Internal energy at 0 K (Hartree): -343.978519
Internal energy at 298.15 K (Hartree): -343.969748
Enthalpy at 298.15 K (Hartree): -343.968804
Free energy at 298.15 K (Hartree): -344.011928
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1711.4900094151
Atomization energy at 298.15 K (kcal/mol): -1721.983842422
Atomization enthalpy at 298.15 K (kcal/mol): -1732.060381944
Atomization free energy at 298.15 K (kcal/mol): -1591.9664876581