Molecule SMILES: CC(CC1COC1)C#N
Rotational constants A, B, C (GHz): 4.07789, 0.77914, 0.69174
Dipole moment mu (Debye): 2.8474
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1598.518
Zero-point vibrational energy (Hartree): 0.170578
Internal energy at 0 K (Hartree): -403.143229
Internal energy at 298.15 K (Hartree): -403.133679
Enthalpy at 298.15 K (Hartree): -403.132735
Free energy at 298.15 K (Hartree): -403.178654
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1922.9272844381
Atomization energy at 298.15 K (kcal/mol): -1934.710020931
Atomization enthalpy at 298.15 K (kcal/mol): -1945.971924954
Atomization free energy at 298.15 K (kcal/mol): -1788.9083047811