Molecule SMILES: CC1(OC1CCO)C#N
Rotational constants A, B, C (GHz): 4.20364, 0.74021, 0.69174
Dipole moment mu (Debye): 3.7854
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1618.4771
Zero-point vibrational energy (Hartree): 0.144859
Internal energy at 0 K (Hartree): -439.073618
Internal energy at 298.15 K (Hartree): -439.063541
Enthalpy at 298.15 K (Hartree): -439.062597
Free energy at 298.15 K (Hartree): -439.109362
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1742.9125225901
Atomization energy at 298.15 K (kcal/mol): -1752.586828843
Atomization enthalpy at 298.15 K (kcal/mol): -1762.662740856
Atomization free energy at 298.15 K (kcal/mol): -1622.208656404