Molecule SMILES: OC(C#N)C12CC1OC2
Rotational constants A, B, C (GHz): 2.95862, 1.27997, 1.04486
Dipole moment mu (Debye): 2.4254
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1131.1069
Zero-point vibrational energy (Hartree): 0.123472
Internal energy at 0 K (Hartree): -437.837423
Internal energy at 298.15 K (Hartree): -437.829083
Enthalpy at 298.15 K (Hartree): -437.828139
Free energy at 298.15 K (Hartree): -437.870888
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1595.040654249
Atomization energy at 298.15 K (kcal/mol): -1604.0278381471
Atomization enthalpy at 298.15 K (kcal/mol): -1612.91775815
Atomization free energy at 298.15 K (kcal/mol): -1486.277656824