Molecule SMILES: CC1(OCCO1)CC#N
Rotational constants A, B, C (GHz): 2.32654, 1.58776, 1.22996
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1078.3074
Zero-point vibrational energy (Hartree): 0.146859
Internal energy at 0 K (Hartree): -439.110287
Internal energy at 298.15 K (Hartree): -439.101397
Enthalpy at 298.15 K (Hartree): -439.100453
Free energy at 298.15 K (Hartree): -439.144184
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1765.9226501111
Atomization energy at 298.15 K (kcal/mol): -1776.3418095471
Atomization enthalpy at 298.15 K (kcal/mol): -1786.4177215601
Atomization free energy at 298.15 K (kcal/mol): -1644.059774802