Molecule SMILES: CC1CC1(C)NCC#N
Rotational constants A, B, C (GHz): 4.05192, 0.75471, 0.71413
Dipole moment mu (Debye): 4.4542
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1643.6723
Zero-point vibrational energy (Hartree): 0.181033
Internal energy at 0 K (Hartree): -383.264842
Internal energy at 298.15 K (Hartree): -383.254585
Enthalpy at 298.15 K (Hartree): -383.253641
Free energy at 298.15 K (Hartree): -383.300394
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -1986.96959796
Atomization energy at 298.15 K (kcal/mol): -1999.1972383341
Atomization enthalpy at 298.15 K (kcal/mol): -2011.052138362
Atomization free energy at 298.15 K (kcal/mol): -1846.292747813