Molecule SMILES: CC1COC1CCC#N
Rotational constants A, B, C (GHz): 3.53856, 0.78737, 0.69749
Dipole moment mu (Debye): 4.8871
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1622.732
Zero-point vibrational energy (Hartree): 0.170532
Internal energy at 0 K (Hartree): -403.152388
Internal energy at 298.15 K (Hartree): -403.142788
Enthalpy at 298.15 K (Hartree): -403.141844
Free energy at 298.15 K (Hartree): -403.18815
Heat capacity at 298.15 K (cal/mol K): 34
Atomization energy at 0 K (kcal/mol): -1928.674639369
Atomization energy at 298.15 K (kcal/mol): -1940.426000412
Atomization enthalpy at 298.15 K (kcal/mol): -1951.687904435
Atomization free energy at 298.15 K (kcal/mol): -1794.867130245