Molecule SMILES: OC1C2C3OC2(C#N)C13
Rotational constants A, B, C (GHz): 3.45292, 1.38017, 1.12383
Dipole moment mu (Debye): 4.3584
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1031.8672
Zero-point vibrational energy (Hartree): 0.100227
Internal energy at 0 K (Hartree): -436.588915
Internal energy at 298.15 K (Hartree): -436.581723
Enthalpy at 298.15 K (Hartree): -436.580779
Free energy at 298.15 K (Hartree): -436.620604
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1439.4422675911
Atomization energy at 298.15 K (kcal/mol): -1447.372726333
Atomization enthalpy at 298.15 K (kcal/mol): -1455.076654326
Atomization free energy at 298.15 K (kcal/mol): -1342.935775954