Molecule SMILES: OC12CC3(CC1C23)C#N
Rotational constants A, B, C (GHz): 3.97396, 1.24958, 1.1204
Dipole moment mu (Debye): 4.7018
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1074.3116
Zero-point vibrational energy (Hartree): 0.124777
Internal energy at 0 K (Hartree): -400.707761
Internal energy at 298.15 K (Hartree): -400.70036
Enthalpy at 298.15 K (Hartree): -400.699415
Free energy at 298.15 K (Hartree): -400.739328
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1650.3524350541
Atomization energy at 298.15 K (kcal/mol): -1659.9294774121
Atomization enthalpy at 298.15 K (kcal/mol): -1668.818769906
Atomization free energy at 298.15 K (kcal/mol): -1540.6544492191