Molecule SMILES: O=CC1N2CCC12C#N
Rotational constants A, B, C (GHz): 3.15071, 1.31409, 1.13646
Dipole moment mu (Debye): 2.3621
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1070.227
Zero-point vibrational energy (Hartree): 0.112319
Internal energy at 0 K (Hartree): -416.773789
Internal energy at 298.15 K (Hartree): -416.765861
Enthalpy at 298.15 K (Hartree): -416.764917
Free energy at 298.15 K (Hartree): -416.806562
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1543.1814279621
Atomization energy at 298.15 K (kcal/mol): -1551.538592824
Atomization enthalpy at 298.15 K (kcal/mol): -1559.835516822
Atomization free energy at 298.15 K (kcal/mol): -1440.617591948