Molecule SMILES: CC1(C)CCC1C#N
Rotational constants A, B, C (GHz): 2.89644, 1.7094, 1.42895
Dipole moment mu (Debye): 4.1302
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 973.6661
Zero-point vibrational energy (Hartree): 0.16503
Internal energy at 0 K (Hartree): -327.946306
Internal energy at 298.15 K (Hartree): -327.937803
Enthalpy at 298.15 K (Hartree): -327.936859
Free energy at 298.15 K (Hartree): -327.978863
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1839.880233342
Atomization energy at 298.15 K (kcal/mol): -1851.431419014
Atomization enthalpy at 298.15 K (kcal/mol): -1862.100954541
Atomization free energy at 298.15 K (kcal/mol): -1713.44469995