Molecule SMILES: CCC1NC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.11616, 1.39878, 0.88619
Dipole moment mu (Debye): 4.7352
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1337.7228
Zero-point vibrational energy (Hartree): 0.170737
Internal energy at 0 K (Hartree): -403.214492
Internal energy at 298.15 K (Hartree): -403.205041
Enthalpy at 298.15 K (Hartree): -403.204097
Free energy at 298.15 K (Hartree): -403.248844
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1967.645458305
Atomization energy at 298.15 K (kcal/mol): -1979.490318189
Atomization enthalpy at 298.15 K (kcal/mol): -1990.752222212
Atomization free energy at 298.15 K (kcal/mol): -1832.953161491