Molecule SMILES: CC1COC(C#N)C1C
Rotational constants A, B, C (GHz): 1.91151, 1.62206, 1.3459
Dipole moment mu (Debye): 3.9321
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1106.1616
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -403.171772
Internal energy at 298.15 K (Hartree): -403.162611
Enthalpy at 298.15 K (Hartree): -403.161667
Free energy at 298.15 K (Hartree): -403.205797
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1940.838273825
Atomization energy at 298.15 K (kcal/mol): -1952.8651113191
Atomization enthalpy at 298.15 K (kcal/mol): -1964.127015342
Atomization free energy at 298.15 K (kcal/mol): -1805.9407815681