Molecule SMILES: CCOC1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.85944, 1.40053, 0.93459
Dipole moment mu (Debye): 3.6098
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1302.43
Zero-point vibrational energy (Hartree): 0.144936
Internal energy at 0 K (Hartree): -439.069252
Internal energy at 298.15 K (Hartree): -439.05949
Enthalpy at 298.15 K (Hartree): -439.058545
Free energy at 298.15 K (Hartree): -439.104322
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1740.1728182961
Atomization energy at 298.15 K (kcal/mol): -1750.044789884
Atomization enthalpy at 298.15 K (kcal/mol): -1760.120074388
Atomization free energy at 298.15 K (kcal/mol): -1619.0460110441