Molecule SMILES: CC1CC1CCCC#N
Rotational constants A, B, C (GHz): 5.19472, 0.55065, 0.52431
Dipole moment mu (Debye): 4.3488
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 2100.1716
Zero-point vibrational energy (Hartree): 0.193557
Internal energy at 0 K (Hartree): -367.226084
Internal energy at 298.15 K (Hartree): -367.215841
Enthalpy at 298.15 K (Hartree): -367.214897
Free energy at 298.15 K (Hartree): -367.26245
Heat capacity at 298.15 K (cal/mol K): 36.75
Atomization energy at 0 K (kcal/mol): -2111.2527754821
Atomization energy at 298.15 K (kcal/mol): -2124.3783812351
Atomization enthalpy at 298.15 K (kcal/mol): -2136.826277268
Atomization free energy at 298.15 K (kcal/mol): -1964.7093436941