Molecule SMILES: CC1(CC1)CCCC#N
Rotational constants A, B, C (GHz): 4.1878, 0.62675, 0.60667
Dipole moment mu (Debye): 4.1771
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1886.0654
Zero-point vibrational energy (Hartree): 0.193247
Internal energy at 0 K (Hartree): -367.227762
Internal energy at 298.15 K (Hartree): -367.217607
Enthalpy at 298.15 K (Hartree): -367.216663
Free energy at 298.15 K (Hartree): -367.263731
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -2112.305735584
Atomization energy at 298.15 K (kcal/mol): -2125.4865621291
Atomization enthalpy at 298.15 K (kcal/mol): -2137.934458162
Atomization free energy at 298.15 K (kcal/mol): -1965.5131827231