Molecule SMILES: OC12CC(OC1)C2C#N
Rotational constants A, B, C (GHz): 2.47277, 1.67663, 1.37247
Dipole moment mu (Debye): 5.0285
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 972.8893
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -437.870158
Internal energy at 298.15 K (Hartree): -437.862563
Enthalpy at 298.15 K (Hartree): -437.861618
Free energy at 298.15 K (Hartree): -437.902083
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1615.5821613641
Atomization energy at 298.15 K (kcal/mol): -1625.036839467
Atomization enthalpy at 298.15 K (kcal/mol): -1633.926131961
Atomization free energy at 298.15 K (kcal/mol): -1505.852800079