Molecule SMILES: CCC(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.66895, 0.83678, 0.71576
Dipole moment mu (Debye): 1.9226
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1535.5946
Zero-point vibrational energy (Hartree): 0.134692
Internal energy at 0 K (Hartree): -455.20418
Internal energy at 298.15 K (Hartree): -455.194623
Enthalpy at 298.15 K (Hartree): -455.193679
Free energy at 298.15 K (Hartree): -455.239629
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1676.2371813041
Atomization energy at 298.15 K (kcal/mol): -1685.348611984
Atomization enthalpy at 298.15 K (kcal/mol): -1694.831527992
Atomization free energy at 298.15 K (kcal/mol): -1561.72557393