Molecule SMILES: OC1C2C3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.79828, 1.68789, 1.35715
Dipole moment mu (Debye): 4.8113
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 933.6765
Zero-point vibrational energy (Hartree): 0.101088
Internal energy at 0 K (Hartree): -436.622203
Internal energy at 298.15 K (Hartree): -436.615275
Enthalpy at 298.15 K (Hartree): -436.614331
Free energy at 298.15 K (Hartree): -436.653515
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1460.3307871831
Atomization energy at 298.15 K (kcal/mol): -1468.426908301
Atomization enthalpy at 298.15 K (kcal/mol): -1476.130836294
Atomization free energy at 298.15 K (kcal/mol): -1363.587724653