Molecule SMILES: CC1OC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.19107, 1.53024, 1.14971
Dipole moment mu (Debye): 3.4169
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1102.4964
Zero-point vibrational energy (Hartree): 0.122519
Internal energy at 0 K (Hartree): -437.8523
Internal energy at 298.15 K (Hartree): -437.843808
Enthalpy at 298.15 K (Hartree): -437.842864
Free energy at 298.15 K (Hartree): -437.885911
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1604.3761056421
Atomization energy at 298.15 K (kcal/mol): -1613.2679081721
Atomization enthalpy at 298.15 K (kcal/mol): -1622.157828175
Atomization free energy at 298.15 K (kcal/mol): -1495.704724531