Molecule SMILES: OC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 4.92422, 1.62404, 1.47803
Dipole moment mu (Debye): 4.1242
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 830.3486
Zero-point vibrational energy (Hartree): 0.094956
Internal energy at 0 K (Hartree): -398.550655
Internal energy at 298.15 K (Hartree): -398.543775
Enthalpy at 298.15 K (Hartree): -398.54283
Free energy at 298.15 K (Hartree): -398.581596
Heat capacity at 298.15 K (cal/mol K): 25.635
Atomization energy at 0 K (kcal/mol): -1319.281824199
Atomization energy at 298.15 K (kcal/mol): -1326.518885496
Atomization enthalpy at 298.15 K (kcal/mol): -1333.629817484
Atomization free energy at 298.15 K (kcal/mol): -1231.433074235