Molecule SMILES: CC12OC1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.87675, 1.42892, 1.21944
Dipole moment mu (Debye): 3.1046
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1086.6031
Zero-point vibrational energy (Hartree): 0.146194
Internal energy at 0 K (Hartree): -439.016047
Internal energy at 298.15 K (Hartree): -439.007408
Enthalpy at 298.15 K (Hartree): -439.006464
Free energy at 298.15 K (Hartree): -439.049227
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1706.7862019511
Atomization energy at 298.15 K (kcal/mol): -1717.3628661461
Atomization enthalpy at 298.15 K (kcal/mol): -1727.438778159
Atomization free energy at 298.15 K (kcal/mol): -1584.4734026891