Molecule SMILES: CC1C2CCC1C2C#N
Rotational constants A, B, C (GHz): 2.86082, 1.34822, 1.15085
Dipole moment mu (Debye): 4.2854
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1143.9927
Zero-point vibrational energy (Hartree): 0.173615
Internal energy at 0 K (Hartree): -366.026869
Internal energy at 298.15 K (Hartree): -366.018977
Enthalpy at 298.15 K (Hartree): -366.018032
Free energy at 298.15 K (Hartree): -366.059006
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1986.586189961
Atomization energy at 298.15 K (kcal/mol): -1999.4099638851
Atomization enthalpy at 298.15 K (kcal/mol): -2010.671240399
Atomization free energy at 298.15 K (kcal/mol): -1850.7599843841