Molecule SMILES: OC12CC3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.60187, 1.1575, 1.05521
Dipole moment mu (Debye): 4.1363
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1112.0748
Zero-point vibrational energy (Hartree): 0.124883
Internal energy at 0 K (Hartree): -400.703976
Internal energy at 298.15 K (Hartree): -400.696619
Enthalpy at 298.15 K (Hartree): -400.695674
Free energy at 298.15 K (Hartree): -400.735636
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1647.9773134891
Atomization energy at 298.15 K (kcal/mol): -1657.5819662431
Atomization enthalpy at 298.15 K (kcal/mol): -1666.471258737
Atomization free energy at 298.15 K (kcal/mol): -1538.3376859911