Molecule SMILES: COC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 5.11458, 0.94865, 0.92613
Dipole moment mu (Debye): 4.3
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1290.6776
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -401.909681
Internal energy at 298.15 K (Hartree): -401.901297
Enthalpy at 298.15 K (Hartree): -401.900353
Free energy at 298.15 K (Hartree): -401.942926
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1776.71643242
Atomization energy at 298.15 K (kcal/mol): -1787.4537389191
Atomization enthalpy at 298.15 K (kcal/mol): -1797.529650932
Atomization free energy at 298.15 K (kcal/mol): -1654.700444915