Molecule SMILES: CC1(CCC1)CC#N
Rotational constants A, B, C (GHz): 3.58789, 1.42377, 1.2899
Dipole moment mu (Debye): 3.9637
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1028.48
Zero-point vibrational energy (Hartree): 0.165375
Internal energy at 0 K (Hartree): -327.941853
Internal energy at 298.15 K (Hartree): -327.933488
Enthalpy at 298.15 K (Hartree): -327.932544
Free energy at 298.15 K (Hartree): -327.974601
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1837.085935765
Atomization energy at 298.15 K (kcal/mol): -1848.7237176791
Atomization enthalpy at 298.15 K (kcal/mol): -1859.393253206
Atomization free energy at 298.15 K (kcal/mol): -1710.7702565921