Molecule SMILES: CC1(C#N)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.18725, 1.53376, 1.31774
Dipole moment mu (Debye): 4.1356
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1009.5888
Zero-point vibrational energy (Hartree): 0.148509
Internal energy at 0 K (Hartree): -364.778548
Internal energy at 298.15 K (Hartree): -364.770938
Enthalpy at 298.15 K (Hartree): -364.769994
Free energy at 298.15 K (Hartree): -364.810313
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1831.105147486
Atomization energy at 298.15 K (kcal/mol): -1842.3287734601
Atomization enthalpy at 298.15 K (kcal/mol): -1852.404685473
Atomization free energy at 298.15 K (kcal/mol): -1708.416470333