Molecule SMILES: COC1C2COC12C#N
Rotational constants A, B, C (GHz): 2.38348, 1.49151, 1.14454
Dipole moment mu (Debye): 3.673
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1098.5457
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -437.832311
Internal energy at 298.15 K (Hartree): -437.823894
Enthalpy at 298.15 K (Hartree): -437.822949
Free energy at 298.15 K (Hartree): -437.865796
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1591.8328282411
Atomization energy at 298.15 K (kcal/mol): -1600.7716939461
Atomization enthalpy at 298.15 K (kcal/mol): -1609.66098644
Atomization free energy at 298.15 K (kcal/mol): -1483.082380996