Molecule SMILES: O=C1NC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.51956, 1.47511, 1.25281
Dipole moment mu (Debye): 5.0066
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 997.7916
Zero-point vibrational energy (Hartree): 0.127584
Internal energy at 0 K (Hartree): -437.952604
Internal energy at 298.15 K (Hartree): -437.945763
Enthalpy at 298.15 K (Hartree): -437.944819
Free energy at 298.15 K (Hartree): -437.98415
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1667.3177683781
Atomization energy at 298.15 K (kcal/mol): -1677.2455882671
Atomization enthalpy at 298.15 K (kcal/mol): -1686.13550827
Atomization free energy at 298.15 K (kcal/mol): -1557.350581182