Molecule SMILES: CC1(CCOCO1)C#N
Rotational constants A, B, C (GHz): 2.37808, 1.47074, 1.35821
Dipole moment mu (Debye): 2.7869
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1056.5321
Zero-point vibrational energy (Hartree): 0.148248
Internal energy at 0 K (Hartree): -439.103889
Internal energy at 298.15 K (Hartree): -439.095561
Enthalpy at 298.15 K (Hartree): -439.094617
Free energy at 298.15 K (Hartree): -439.1365
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1761.9078475291
Atomization energy at 298.15 K (kcal/mol): -1772.679667023
Atomization enthalpy at 298.15 K (kcal/mol): -1782.7555790361
Atomization free energy at 298.15 K (kcal/mol): -1639.237995646