Molecule SMILES: CC(C#N)C1C2COC12
Rotational constants A, B, C (GHz): 3.04987, 1.17261, 1.0097
Dipole moment mu (Debye): 4.92
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1213.4548
Zero-point vibrational energy (Hartree): 0.14745
Internal energy at 0 K (Hartree): -401.915952
Internal energy at 298.15 K (Hartree): -401.907448
Enthalpy at 298.15 K (Hartree): -401.906504
Free energy at 298.15 K (Hartree): -401.949633
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1780.651541359
Atomization energy at 298.15 K (kcal/mol): -1791.313546778
Atomization enthalpy at 298.15 K (kcal/mol): -1801.389458791
Atomization free energy at 298.15 K (kcal/mol): -1658.909147778