Molecule SMILES: CCC1CC1CCC#N
Rotational constants A, B, C (GHz): 3.89383, 0.62615, 0.576
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1957.254
Zero-point vibrational energy (Hartree): 0.193546
Internal energy at 0 K (Hartree): -367.226308
Internal energy at 298.15 K (Hartree): -367.216047
Enthalpy at 298.15 K (Hartree): -367.215102
Free energy at 298.15 K (Hartree): -367.262745
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -2111.3933374981
Atomization energy at 298.15 K (kcal/mol): -2124.5076480891
Atomization enthalpy at 298.15 K (kcal/mol): -2136.954916613
Atomization free energy at 298.15 K (kcal/mol): -1964.8944588491