Molecule SMILES: OC1C(O)C2C1OC2=N
Rotational constants A, B, C (GHz): 2.59379, 1.70291, 1.4217
Dipole moment mu (Debye): 2.0727
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 947.5948
Zero-point vibrational energy (Hartree): 0.124674
Internal energy at 0 K (Hartree): -474.993001
Internal energy at 298.15 K (Hartree): -474.985299
Enthalpy at 298.15 K (Hartree): -474.984355
Free energy at 298.15 K (Hartree): -475.025401
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1555.9913966881
Atomization energy at 298.15 K (kcal/mol): -1565.378303819
Atomization enthalpy at 298.15 K (kcal/mol): -1574.268223822
Atomization free energy at 298.15 K (kcal/mol): -1446.304078506