Molecule SMILES: CC1C2C(C)OC12C#N
Rotational constants A, B, C (GHz): 2.83215, 1.31791, 1.06626
Dipole moment mu (Debye): 4.8701
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1174.0433
Zero-point vibrational energy (Hartree): 0.146672
Internal energy at 0 K (Hartree): -401.9253
Internal energy at 298.15 K (Hartree): -401.91656
Enthalpy at 298.15 K (Hartree): -401.915616
Free energy at 298.15 K (Hartree): -401.95842
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1786.5174954911
Atomization energy at 298.15 K (kcal/mol): -1797.0314087861
Atomization enthalpy at 298.15 K (kcal/mol): -1807.107320799
Atomization free energy at 298.15 K (kcal/mol): -1664.423069361