Molecule SMILES: CC1=NC2COCC2O1
Rotational constants A, B, C (GHz): 3.35415, 1.42651, 1.24969
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1059.1387
Zero-point vibrational energy (Hartree): 0.149862
Internal energy at 0 K (Hartree): -439.119652
Internal energy at 298.15 K (Hartree): -439.112122
Enthalpy at 298.15 K (Hartree): -439.111177
Free energy at 298.15 K (Hartree): -439.151841
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1771.799271896
Atomization energy at 298.15 K (kcal/mol): -1783.071843572
Atomization enthalpy at 298.15 K (kcal/mol): -1793.147128076
Atomization free energy at 298.15 K (kcal/mol): -1648.864611215