Molecule SMILES: OC12CN3CC1OC2C3
Rotational constants A, B, C (GHz): 2.5807, 2.02485, 1.78032
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 864.5001
Zero-point vibrational energy (Hartree): 0.150678
Internal energy at 0 K (Hartree): -439.054784
Internal energy at 298.15 K (Hartree): -439.048235
Enthalpy at 298.15 K (Hartree): -439.047291
Free energy at 298.15 K (Hartree): -439.085201
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1731.094018084
Atomization energy at 298.15 K (kcal/mol): -1742.982176089
Atomization enthalpy at 298.15 K (kcal/mol): -1753.058088102
Atomization free energy at 298.15 K (kcal/mol): -1607.047411455