Molecule SMILES: CCOC1=NCC(=O)C1
Rotational constants A, B, C (GHz): 5.74335, 0.79967, 0.71438
Dipole moment mu (Debye): 2.6524
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1562.3276
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -439.128162
Internal energy at 298.15 K (Hartree): -439.119236
Enthalpy at 298.15 K (Hartree): -439.118292
Free energy at 298.15 K (Hartree): -439.16271
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1777.139373486
Atomization energy at 298.15 K (kcal/mol): -1787.535942598
Atomization enthalpy at 298.15 K (kcal/mol): -1797.611854611
Atomization free energy at 298.15 K (kcal/mol): -1655.685006536