Molecule SMILES: CC1(CC1C#N)C1CC1
Rotational constants A, B, C (GHz): 3.47595, 0.97752, 0.95315
Dipole moment mu (Debye): 4.4028
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1332.1601
Zero-point vibrational energy (Hartree): 0.170612
Internal energy at 0 K (Hartree): -366.00733
Internal energy at 298.15 K (Hartree): -365.998201
Enthalpy at 298.15 K (Hartree): -365.997257
Free energy at 298.15 K (Hartree): -366.041389
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1974.3252916101
Atomization energy at 298.15 K (kcal/mol): -1986.3728369011
Atomization enthalpy at 298.15 K (kcal/mol): -1997.634740924
Atomization free energy at 298.15 K (kcal/mol): -1839.705158331