Molecule SMILES: CCC1=CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.18753, 1.23975, 0.9513
Dipole moment mu (Debye): 5.4996
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1214.9996
Zero-point vibrational energy (Hartree): 0.123956
Internal energy at 0 K (Hartree): -437.946079
Internal energy at 298.15 K (Hartree): -437.937372
Enthalpy at 298.15 K (Hartree): -437.936428
Free energy at 298.15 K (Hartree): -437.979978
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1663.223272153
Atomization energy at 298.15 K (kcal/mol): -1671.980160248
Atomization enthalpy at 298.15 K (kcal/mol): -1680.870080251
Atomization free energy at 298.15 K (kcal/mol): -1554.7326136341