Molecule SMILES: CC1=C(CNCC1=O)N
Rotational constants A, B, C (GHz): 2.07852, 1.8111, 1.00207
Dipole moment mu (Debye): 5.3796
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1175.486
Zero-point vibrational energy (Hartree): 0.160604
Internal energy at 0 K (Hartree): -419.243426
Internal energy at 298.15 K (Hartree): -419.234489
Enthalpy at 298.15 K (Hartree): -419.233545
Free energy at 298.15 K (Hartree): -419.276738
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1837.197632367
Atomization energy at 298.15 K (kcal/mol): -1848.475851624
Atomization enthalpy at 298.15 K (kcal/mol): -1859.144759642
Atomization free energy at 298.15 K (kcal/mol): -1708.2301001601