Molecule SMILES: CC1CCC=CC11CN1
Rotational constants A, B, C (GHz): 2.43639, 1.55081, 1.24408
Dipole moment mu (Debye): 1.7288
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1130.4272
Zero-point vibrational energy (Hartree): 0.196333
Internal energy at 0 K (Hartree): -367.208863
Internal energy at 298.15 K (Hartree): -367.200452
Enthalpy at 298.15 K (Hartree): -367.199507
Free energy at 298.15 K (Hartree): -367.241356
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -2100.4464429931
Atomization energy at 298.15 K (kcal/mol): -2114.7216452341
Atomization enthalpy at 298.15 K (kcal/mol): -2127.168913758
Atomization free energy at 298.15 K (kcal/mol): -1951.4726688481