Molecule SMILES: CCC(=NC)NC(=O)C
Rotational constants A, B, C (GHz): 2.5911, 1.04689, 0.79506
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1505.0435
Zero-point vibrational energy (Hartree): 0.180356
Internal energy at 0 K (Hartree): -420.455451
Internal energy at 298.15 K (Hartree): -420.444352
Enthalpy at 298.15 K (Hartree): -420.443408
Free energy at 298.15 K (Hartree): -420.493029
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -1969.902608178
Atomization energy at 298.15 K (kcal/mol): -1981.601258465
Atomization enthalpy at 298.15 K (kcal/mol): -1993.456158493
Atomization free energy at 298.15 K (kcal/mol): -1830.241067593