Molecule SMILES: CC1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.12217, 2.07532, 1.59013
Dipole moment mu (Debye): 4.7101
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 831.5146
Zero-point vibrational energy (Hartree): 0.118761
Internal energy at 0 K (Hartree): -362.632887
Internal energy at 298.15 K (Hartree): -362.625716
Enthalpy at 298.15 K (Hartree): -362.624772
Free energy at 298.15 K (Hartree): -362.664212
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1507.216377136
Atomization energy at 298.15 K (kcal/mol): -1516.048566311
Atomization enthalpy at 298.15 K (kcal/mol): -1524.346117818
Atomization free energy at 298.15 K (kcal/mol): -1406.493652528