Molecule SMILES: OCC12CC(O1)C2C#N
Rotational constants A, B, C (GHz): 2.74641, 1.35425, 1.08107
Dipole moment mu (Debye): 3.9589
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1114.8201
Zero-point vibrational energy (Hartree): 0.123564
Internal energy at 0 K (Hartree): -437.82179
Internal energy at 298.15 K (Hartree): -437.813639
Enthalpy at 298.15 K (Hartree): -437.812695
Free energy at 298.15 K (Hartree): -437.854856
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1585.2308060521
Atomization energy at 298.15 K (kcal/mol): -1594.3365891511
Atomization enthalpy at 298.15 K (kcal/mol): -1603.226509154
Atomization free energy at 298.15 K (kcal/mol): -1476.217432536