Molecule SMILES: CC1COC(CC#N)O1
Rotational constants A, B, C (GHz): 5.02267, 0.86905, 0.78437
Dipole moment mu (Debye): 5.2121
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1441.5453
Zero-point vibrational energy (Hartree): 0.147177
Internal energy at 0 K (Hartree): -439.108522
Internal energy at 298.15 K (Hartree): -439.099479
Enthalpy at 298.15 K (Hartree): -439.098535
Free energy at 298.15 K (Hartree): -439.143686
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1764.8150967261
Atomization energy at 298.15 K (kcal/mol): -1775.138247285
Atomization enthalpy at 298.15 K (kcal/mol): -1785.214159298
Atomization free energy at 298.15 K (kcal/mol): -1643.7472753201