Molecule SMILES: OCC1=NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.44911, 1.20886, 1.171
Dipole moment mu (Debye): 2.7149
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1096.9097
Zero-point vibrational energy (Hartree): 0.12396
Internal energy at 0 K (Hartree): -475.002343
Internal energy at 298.15 K (Hartree): -474.994055
Enthalpy at 298.15 K (Hartree): -474.993111
Free energy at 298.15 K (Hartree): -475.035585
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1561.853585766
Atomization energy at 298.15 K (kcal/mol): -1570.872772623
Atomization enthalpy at 298.15 K (kcal/mol): -1579.762692626
Atomization free energy at 298.15 K (kcal/mol): -1452.694630162