Molecule SMILES: CC1CC(C1)C(N)C#N
Rotational constants A, B, C (GHz): 2.96734, 1.0095, 0.88073
Dipole moment mu (Debye): 2.6686
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1405.9715
Zero-point vibrational energy (Hartree): 0.183124
Internal energy at 0 K (Hartree): -383.273151
Internal energy at 298.15 K (Hartree): -383.263453
Enthalpy at 298.15 K (Hartree): -383.262509
Free energy at 298.15 K (Hartree): -383.307965
Heat capacity at 298.15 K (cal/mol K): 35.877
Atomization energy at 0 K (kcal/mol): -1992.183570241
Atomization energy at 298.15 K (kcal/mol): -2004.7619881461
Atomization enthalpy at 298.15 K (kcal/mol): -2016.616888174
Atomization free energy at 298.15 K (kcal/mol): -1851.0436184521