Molecule SMILES: CC(O)C1=NC2CC2O1
Rotational constants A, B, C (GHz): 3.65628, 1.2016, 1.0491
Dipole moment mu (Debye): 2.9109
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1180.3083
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -439.085295
Internal energy at 298.15 K (Hartree): -439.076944
Enthalpy at 298.15 K (Hartree): -439.076
Free energy at 298.15 K (Hartree): -439.118558
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1750.239945183
Atomization energy at 298.15 K (kcal/mol): -1760.99733197
Atomization enthalpy at 298.15 K (kcal/mol): -1771.073243983
Atomization free energy at 298.15 K (kcal/mol): -1627.9792291681