Molecule SMILES: OC1C2C3CC3C12C#N
Rotational constants A, B, C (GHz): 2.69763, 1.52742, 1.20454
Dipole moment mu (Debye): 4.9631
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1039.6589
Zero-point vibrational energy (Hartree): 0.124167
Internal energy at 0 K (Hartree): -400.680442
Internal energy at 298.15 K (Hartree): -400.672667
Enthalpy at 298.15 K (Hartree): -400.671723
Free energy at 298.15 K (Hartree): -400.7125
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1633.2095166831
Atomization energy at 298.15 K (kcal/mol): -1642.5518706751
Atomization enthalpy at 298.15 K (kcal/mol): -1651.441790678
Atomization free energy at 298.15 K (kcal/mol): -1523.8196377671