Molecule SMILES: OC1C2OC=NC2C1=O
Rotational constants A, B, C (GHz): 2.48757, 1.91032, 1.33782
Dipole moment mu (Debye): 3.0804
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 922.8562
Zero-point vibrational energy (Hartree): 0.101282
Internal energy at 0 K (Hartree): -473.822047
Internal energy at 298.15 K (Hartree): -473.814793
Enthalpy at 298.15 K (Hartree): -473.813848
Free energy at 298.15 K (Hartree): -473.854181
Heat capacity at 298.15 K (cal/mol K): 26.887
Atomization energy at 0 K (kcal/mol): -1449.058843016
Atomization energy at 298.15 K (kcal/mol): -1456.949768691
Atomization enthalpy at 298.15 K (kcal/mol): -1464.653069175
Atomization free energy at 298.15 K (kcal/mol): -1352.575569212