Molecule SMILES: CCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 6.643, 0.96953, 0.91146
Dipole moment mu (Debye): 4.4027
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.3021
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1289.2959
Zero-point vibrational energy (Hartree): 0.165902
Internal energy at 0 K (Hartree): -327.941636
Internal energy at 298.15 K (Hartree): -327.933173
Enthalpy at 298.15 K (Hartree): -327.932229
Free energy at 298.15 K (Hartree): -327.974933
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1836.9497663121
Atomization energy at 298.15 K (kcal/mol): -1848.5260523441
Atomization enthalpy at 298.15 K (kcal/mol): -1859.195587871
Atomization free energy at 298.15 K (kcal/mol): -1710.9785895801