Molecule SMILES: OC12COC1=NC1CC21
Rotational constants A, B, C (GHz): 2.8224, 1.82933, 1.50827
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 905.4875
Zero-point vibrational energy (Hartree): 0.125297
Internal energy at 0 K (Hartree): -437.830516
Internal energy at 298.15 K (Hartree): -437.823549
Enthalpy at 298.15 K (Hartree): -437.822605
Free energy at 298.15 K (Hartree): -437.861517
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1590.706449586
Atomization energy at 298.15 K (kcal/mol): -1600.555203341
Atomization enthalpy at 298.15 K (kcal/mol): -1609.445123344
Atomization free energy at 298.15 K (kcal/mol): -1480.397269985