Molecule SMILES: CCC(CO)NC=O
Rotational constants A, B, C (GHz): 2.38766, 1.55317, 1.09062
Dipole moment mu (Debye): 4.0022
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1134.0211
Zero-point vibrational energy (Hartree): 0.164296
Internal energy at 0 K (Hartree): -402.226985
Internal energy at 298.15 K (Hartree): -402.217313
Enthalpy at 298.15 K (Hartree): -402.216369
Free energy at 298.15 K (Hartree): -402.262029
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1742.6571264271
Atomization energy at 298.15 K (kcal/mol): -1753.47349906
Atomization enthalpy at 298.15 K (kcal/mol): -1764.143034587
Atomization free energy at 298.15 K (kcal/mol): -1617.270160574