Molecule SMILES: OC1C2C3C(O)C1CN23
Rotational constants A, B, C (GHz): 2.51788, 1.95628, 1.60715
Dipole moment mu (Debye): 2.6851
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 901.6445
Zero-point vibrational energy (Hartree): 0.151185
Internal energy at 0 K (Hartree): -439.069232
Internal energy at 298.15 K (Hartree): -439.062471
Enthalpy at 298.15 K (Hartree): -439.061527
Free energy at 298.15 K (Hartree): -439.099894
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1740.1602681161
Atomization energy at 298.15 K (kcal/mol): -1751.9153942131
Atomization enthalpy at 298.15 K (kcal/mol): -1761.991306226
Atomization free energy at 298.15 K (kcal/mol): -1616.267401192