Molecule SMILES: C(CO)NCC(=O)C=O
Rotational constants A, B, C (GHz): 2.98793, 0.92769, 0.80842
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.108
HOMO-LUMO gap (Hartree): 0.1145
Electronic spatial extent r2 (Bohr^2): 1435.9234
Zero-point vibrational energy (Hartree): 0.144683
Internal energy at 0 K (Hartree): -476.21592
Internal energy at 298.15 K (Hartree): -476.205762
Enthalpy at 298.15 K (Hartree): -476.204818
Free energy at 298.15 K (Hartree): -476.25285
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1695.532455545
Atomization energy at 298.15 K (kcal/mol): -1705.1553060601
Atomization enthalpy at 298.15 K (kcal/mol): -1715.231218073
Atomization free energy at 298.15 K (kcal/mol): -1575.316791361