Molecule SMILES: COC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.78848, 1.00628, 0.919
Dipole moment mu (Debye): 4.9397
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1305.2011
Zero-point vibrational energy (Hartree): 0.147009
Internal energy at 0 K (Hartree): -401.920627
Internal energy at 298.15 K (Hartree): -401.911956
Enthalpy at 298.15 K (Hartree): -401.911012
Free energy at 298.15 K (Hartree): -401.954346
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1783.5851459341
Atomization energy at 298.15 K (kcal/mol): -1794.14235735
Atomization enthalpy at 298.15 K (kcal/mol): -1804.218269363
Atomization free energy at 298.15 K (kcal/mol): -1661.8665976951