Molecule SMILES: CCCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.27555, 1.02066, 0.772
Dipole moment mu (Debye): 4.095
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1550.1193
Zero-point vibrational energy (Hartree): 0.194335
Internal energy at 0 K (Hartree): -367.229896
Internal energy at 298.15 K (Hartree): -367.220085
Enthalpy at 298.15 K (Hartree): -367.219141
Free energy at 298.15 K (Hartree): -367.265307
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -2113.6448397901
Atomization energy at 298.15 K (kcal/mol): -2127.0415294311
Atomization enthalpy at 298.15 K (kcal/mol): -2139.489425464
Atomization free energy at 298.15 K (kcal/mol): -1966.5021369071