Molecule SMILES: COC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.02157, 1.73785, 1.11503
Dipole moment mu (Debye): 3.4161
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1126.0967
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -401.905427
Internal energy at 298.15 K (Hartree): -401.897163
Enthalpy at 298.15 K (Hartree): -401.896219
Free energy at 298.15 K (Hartree): -401.938533
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1774.047009134
Atomization energy at 298.15 K (kcal/mol): -1784.8596167131
Atomization enthalpy at 298.15 K (kcal/mol): -1794.935528726
Atomization free energy at 298.15 K (kcal/mol): -1651.9437978781