Molecule SMILES: O=CC1OC=NC1C=O
Rotational constants A, B, C (GHz): 2.2001, 1.94802, 1.19759
Dipole moment mu (Debye): 3.4708
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 984.8091
Zero-point vibrational energy (Hartree): 0.099642
Internal energy at 0 K (Hartree): -473.837475
Internal energy at 298.15 K (Hartree): -473.829538
Enthalpy at 298.15 K (Hartree): -473.828594
Free energy at 298.15 K (Hartree): -473.871413
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1458.740051868
Atomization energy at 298.15 K (kcal/mol): -1466.202388896
Atomization enthalpy at 298.15 K (kcal/mol): -1473.906316889
Atomization free energy at 298.15 K (kcal/mol): -1363.3888043