Molecule SMILES: CCCOC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.41805, 0.72135, 0.62734
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1763.8256
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -476.291744
Internal energy at 298.15 K (Hartree): -476.281458
Enthalpy at 298.15 K (Hartree): -476.280514
Free energy at 298.15 K (Hartree): -476.328567
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1743.1126979611
Atomization energy at 298.15 K (kcal/mol): -1752.655227324
Atomization enthalpy at 298.15 K (kcal/mol): -1762.731139337
Atomization free energy at 298.15 K (kcal/mol): -1622.8298903141