Molecule SMILES: CC1CC1(C)CC#N
Rotational constants A, B, C (GHz): 4.69746, 1.16221, 1.09408
Dipole moment mu (Debye): 4.1128
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1145.9408
Zero-point vibrational energy (Hartree): 0.164265
Internal energy at 0 K (Hartree): -327.941205
Internal energy at 298.15 K (Hartree): -327.932187
Enthalpy at 298.15 K (Hartree): -327.931243
Free energy at 298.15 K (Hartree): -327.974667
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1836.6793099331
Atomization energy at 298.15 K (kcal/mol): -1847.9073284701
Atomization enthalpy at 298.15 K (kcal/mol): -1858.576863997
Atomization free energy at 298.15 K (kcal/mol): -1710.8116721861