Molecule SMILES: O=CNCC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.9892, 0.76062, 0.73202
Dipole moment mu (Debye): 3.1824
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1514.4731
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -455.191072
Internal energy at 298.15 K (Hartree): -455.182038
Enthalpy at 298.15 K (Hartree): -455.181094
Free energy at 298.15 K (Hartree): -455.226474
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1668.0117933321
Atomization energy at 298.15 K (kcal/mol): -1677.4514112191
Atomization enthalpy at 298.15 K (kcal/mol): -1686.934327227
Atomization free energy at 298.15 K (kcal/mol): -1553.470693035