Molecule SMILES: CCC1(CC1)CCC#N
Rotational constants A, B, C (GHz): 2.56862, 0.89066, 0.74563
Dipole moment mu (Debye): 4.2925
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1588.4326
Zero-point vibrational energy (Hartree): 0.193492
Internal energy at 0 K (Hartree): -367.22681
Internal energy at 298.15 K (Hartree): -367.216727
Enthalpy at 298.15 K (Hartree): -367.215783
Free energy at 298.15 K (Hartree): -367.262568
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -2111.7083470161
Atomization energy at 298.15 K (kcal/mol): -2124.9343542091
Atomization enthalpy at 298.15 K (kcal/mol): -2137.382250242
Atomization free energy at 298.15 K (kcal/mol): -1964.7833897561