Molecule SMILES: CC(C#N)C1CCOC1
Rotational constants A, B, C (GHz): 2.89245, 1.13749, 0.87863
Dipole moment mu (Debye): 4.3506
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1330.3457
Zero-point vibrational energy (Hartree): 0.172051
Internal energy at 0 K (Hartree): -403.172625
Internal energy at 298.15 K (Hartree): -403.163548
Enthalpy at 298.15 K (Hartree): -403.162604
Free energy at 298.15 K (Hartree): -403.207551
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1941.373539002
Atomization energy at 298.15 K (kcal/mol): -1953.4530872521
Atomization enthalpy at 298.15 K (kcal/mol): -1964.714991275
Atomization free energy at 298.15 K (kcal/mol): -1807.0414323541