Molecule SMILES: CC1OCOC1(C)C#N
Rotational constants A, B, C (GHz): 2.20645, 1.53226, 1.27268
Dipole moment mu (Debye): 3.2862
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1085.3734
Zero-point vibrational energy (Hartree): 0.146658
Internal energy at 0 K (Hartree): -439.103314
Internal energy at 298.15 K (Hartree): -439.094349
Enthalpy at 298.15 K (Hartree): -439.093405
Free energy at 298.15 K (Hartree): -439.137071
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1761.5470298541
Atomization energy at 298.15 K (kcal/mol): -1771.9191261151
Atomization enthalpy at 298.15 K (kcal/mol): -1781.995038128
Atomization free energy at 298.15 K (kcal/mol): -1639.596303285