Molecule SMILES: CC1(C)CC1CCC#N
Rotational constants A, B, C (GHz): 4.25723, 0.66712, 0.63294
Dipole moment mu (Debye): 4.3138
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1816.4176
Zero-point vibrational energy (Hartree): 0.192677
Internal energy at 0 K (Hartree): -367.230367
Internal energy at 298.15 K (Hartree): -367.220014
Enthalpy at 298.15 K (Hartree): -367.21907
Free energy at 298.15 K (Hartree): -367.266182
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -2113.9403965291
Atomization energy at 298.15 K (kcal/mol): -2126.9969762921
Atomization enthalpy at 298.15 K (kcal/mol): -2139.444872325
Atomization free energy at 298.15 K (kcal/mol): -1967.0512072821