Molecule SMILES: CCC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.85934, 1.18408, 1.07352
Dipole moment mu (Debye): 4.3969
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1182.6574
Zero-point vibrational energy (Hartree): 0.164492
Internal energy at 0 K (Hartree): -327.942662
Internal energy at 298.15 K (Hartree): -327.933579
Enthalpy at 298.15 K (Hartree): -327.932635
Free energy at 298.15 K (Hartree): -327.976279
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1837.593590546
Atomization energy at 298.15 K (kcal/mol): -1848.7808209981
Atomization enthalpy at 298.15 K (kcal/mol): -1859.450356525
Atomization free energy at 298.15 K (kcal/mol): -1711.823216694