Molecule SMILES: CCCN(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.38464, 1.05191, 0.79034
Dipole moment mu (Debye): 3.6546
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1519.4313
Zero-point vibrational energy (Hartree): 0.193341
Internal energy at 0 K (Hartree): -404.358887
Internal energy at 298.15 K (Hartree): -404.348739
Enthalpy at 298.15 K (Hartree): -404.347794
Free energy at 298.15 K (Hartree): -404.395112
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -2057.912000446
Atomization energy at 298.15 K (kcal/mol): -2071.0965920451
Atomization enthalpy at 298.15 K (kcal/mol): -2083.543860569
Atomization free energy at 298.15 K (kcal/mol): -1911.024066217