Molecule SMILES: OC1C2OC(=N)C=CC12
Rotational constants A, B, C (GHz): 2.80617, 1.63275, 1.4298
Dipole moment mu (Debye): 3.1337
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 956.5639
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -437.874801
Internal energy at 298.15 K (Hartree): -437.8673
Enthalpy at 298.15 K (Hartree): -437.866356
Free energy at 298.15 K (Hartree): -437.906914
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1618.495685651
Atomization energy at 298.15 K (kcal/mol): -1628.0093496
Atomization enthalpy at 298.15 K (kcal/mol): -1636.899269603
Atomization free energy at 298.15 K (kcal/mol): -1508.884296058