Molecule SMILES: C(CO)N(CC=O)C=O
Rotational constants A, B, C (GHz): 2.0953, 1.07224, 0.77609
Dipole moment mu (Debye): 4.1327
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1444.5999
Zero-point vibrational energy (Hartree): 0.144666
Internal energy at 0 K (Hartree): -476.240648
Internal energy at 298.15 K (Hartree): -476.230371
Enthalpy at 298.15 K (Hartree): -476.229427
Free energy at 298.15 K (Hartree): -476.277798
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1711.0494980971
Atomization energy at 298.15 K (kcal/mol): -1720.597675041
Atomization enthalpy at 298.15 K (kcal/mol): -1730.673587054
Atomization free energy at 298.15 K (kcal/mol): -1590.971885893