Molecule SMILES: CCC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.28543, 1.40269, 1.06412
Dipole moment mu (Debye): 4.1168
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1215.7672
Zero-point vibrational energy (Hartree): 0.171518
Internal energy at 0 K (Hartree): -366.004743
Internal energy at 298.15 K (Hartree): -365.995976
Enthalpy at 298.15 K (Hartree): -365.995032
Free energy at 298.15 K (Hartree): -366.038357
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1972.7019258271
Atomization energy at 298.15 K (kcal/mol): -1984.9766293761
Atomization enthalpy at 298.15 K (kcal/mol): -1996.238533399
Atomization free energy at 298.15 K (kcal/mol): -1837.8025510431