Molecule SMILES: CC1(C#N)C2C3OC3C12
Rotational constants A, B, C (GHz): 3.96927, 1.32121, 1.15753
Dipole moment mu (Debye): 3.8974
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1044.7369
Zero-point vibrational energy (Hartree): 0.123152
Internal energy at 0 K (Hartree): -400.671769
Internal energy at 298.15 K (Hartree): -400.663978
Enthalpy at 298.15 K (Hartree): -400.663034
Free energy at 298.15 K (Hartree): -400.703992
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1627.767131126
Atomization energy at 298.15 K (kcal/mol): -1637.099444974
Atomization enthalpy at 298.15 K (kcal/mol): -1645.989364977
Atomization free energy at 298.15 K (kcal/mol): -1518.4807911951