Molecule SMILES: CCCNC=O
Rotational constants A, B, C (GHz): 9.17284, 1.64437, 1.5162
Dipole moment mu (Debye): 3.6925
Isotropic polarizability alpha (Bohr^3): 54.88
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 810.6686
Zero-point vibrational energy (Hartree): 0.131133
Internal energy at 0 K (Hartree): -287.724713
Internal energy at 298.15 K (Hartree): -287.717322
Enthalpy at 298.15 K (Hartree): -287.716377
Free energy at 298.15 K (Hartree): -287.756983
Heat capacity at 298.15 K (cal/mol K): 24.754
Atomization energy at 0 K (kcal/mol): -1372.191500552
Atomization energy at 298.15 K (kcal/mol): -1380.884382729
Atomization enthalpy at 298.15 K (kcal/mol): -1389.182561745
Atomization free energy at 298.15 K (kcal/mol): -1276.945046987