Molecule SMILES: CC(O)C1=NC=C(O)N1
Rotational constants A, B, C (GHz): 3.79318, 1.06671, 0.85651
Dipole moment mu (Debye): 1.9868
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1309.9543
Zero-point vibrational energy (Hartree): 0.136105
Internal energy at 0 K (Hartree): -455.180564
Internal energy at 298.15 K (Hartree): -455.171622
Enthalpy at 298.15 K (Hartree): -455.170678
Free energy at 298.15 K (Hartree): -455.214382
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1661.4179287601
Atomization energy at 298.15 K (kcal/mol): -1670.9152774751
Atomization enthalpy at 298.15 K (kcal/mol): -1680.3981934831
Atomization free energy at 298.15 K (kcal/mol): -1545.8828542071