Molecule SMILES: CCC(O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.12391, 0.8291, 0.70908
Dipole moment mu (Debye): 3.6814
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1576.7758
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -456.380835
Internal energy at 298.15 K (Hartree): -456.370878
Enthalpy at 298.15 K (Hartree): -456.369934
Free energy at 298.15 K (Hartree): -456.416448
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -1786.747163785
Atomization energy at 298.15 K (kcal/mol): -1797.384696353
Atomization enthalpy at 298.15 K (kcal/mol): -1808.053604371
Atomization free energy at 298.15 K (kcal/mol): -1658.967506115