Molecule SMILES: OC1CCC(OC1)C#N
Rotational constants A, B, C (GHz): 4.45173, 0.9602, 0.82815
Dipole moment mu (Debye): 4.1342
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1337.8355
Zero-point vibrational energy (Hartree): 0.148547
Internal energy at 0 K (Hartree): -439.10012
Internal energy at 298.15 K (Hartree): -439.091684
Enthalpy at 298.15 K (Hartree): -439.09074
Free energy at 298.15 K (Hartree): -439.133132
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1759.5427661081
Atomization energy at 298.15 K (kcal/mol): -1770.24681463
Atomization enthalpy at 298.15 K (kcal/mol): -1780.322726643
Atomization free energy at 298.15 K (kcal/mol): -1637.124545334