Molecule SMILES: CC1COC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.83186, 1.16355, 1.04025
Dipole moment mu (Debye): 5.216
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1184.2479
Zero-point vibrational energy (Hartree): 0.14835
Internal energy at 0 K (Hartree): -401.952878
Internal energy at 298.15 K (Hartree): -401.944735
Enthalpy at 298.15 K (Hartree): -401.943791
Free energy at 298.15 K (Hartree): -401.985437
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1803.8229386931
Atomization energy at 298.15 K (kcal/mol): -1814.711474861
Atomization enthalpy at 298.15 K (kcal/mol): -1824.787386874
Atomization free energy at 298.15 K (kcal/mol): -1681.376480014