Molecule SMILES: NC(=O)CC(O)CC=O
Rotational constants A, B, C (GHz): 4.67045, 0.6981, 0.63321
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1679.2913
Zero-point vibrational energy (Hartree): 0.145049
Internal energy at 0 K (Hartree): -476.264592
Internal energy at 298.15 K (Hartree): -476.254454
Enthalpy at 298.15 K (Hartree): -476.25351
Free energy at 298.15 K (Hartree): -476.301061
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1726.074573593
Atomization energy at 298.15 K (kcal/mol): -1735.7099742881
Atomization enthalpy at 298.15 K (kcal/mol): -1745.785886301
Atomization free energy at 298.15 K (kcal/mol): -1605.56962776