Molecule SMILES: O1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 4.21167, 2.53072, 2.20028
Dipole moment mu (Debye): 2.6447
Isotropic polarizability alpha (Bohr^3): 55.83
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 643.1318
Zero-point vibrational energy (Hartree): 0.097511
Internal energy at 0 K (Hartree): -398.558806
Internal energy at 298.15 K (Hartree): -398.553487
Enthalpy at 298.15 K (Hartree): -398.552543
Free energy at 298.15 K (Hartree): -398.588081
Heat capacity at 298.15 K (cal/mol K): 21.092
Atomization energy at 0 K (kcal/mol): -1324.396650058
Atomization energy at 298.15 K (kcal/mol): -1332.613252904
Atomization enthalpy at 298.15 K (kcal/mol): -1339.724812401
Atomization free energy at 298.15 K (kcal/mol): -1235.5024701001