Molecule SMILES: OC1(CC#N)CC2OC12
Rotational constants A, B, C (GHz): 4.04234, 1.09642, 1.0419
Dipole moment mu (Debye): 3.0692
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1146.161
Zero-point vibrational energy (Hartree): 0.122742
Internal energy at 0 K (Hartree): -437.851913
Internal energy at 298.15 K (Hartree): -437.843659
Enthalpy at 298.15 K (Hartree): -437.842715
Free energy at 298.15 K (Hartree): -437.884967
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1604.1332596591
Atomization energy at 298.15 K (kcal/mol): -1613.174409331
Atomization enthalpy at 298.15 K (kcal/mol): -1622.064329334
Atomization free energy at 298.15 K (kcal/mol): -1495.112356035