Molecule SMILES: OC12CC1CC2C#N
Rotational constants A, B, C (GHz): 3.30374, 1.79277, 1.50174
Dipole moment mu (Debye): 3.2109
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 868.0682
Zero-point vibrational energy (Hartree): 0.119046
Internal energy at 0 K (Hartree): -362.64421
Internal energy at 298.15 K (Hartree): -362.636969
Enthalpy at 298.15 K (Hartree): -362.636025
Free energy at 298.15 K (Hartree): -362.675594
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1514.321661543
Atomization energy at 298.15 K (kcal/mol): -1523.109925088
Atomization enthalpy at 298.15 K (kcal/mol): -1531.407476595
Atomization free energy at 298.15 K (kcal/mol): -1413.635959966