Molecule SMILES: CCC1NC1(CO)C=O
Rotational constants A, B, C (GHz): 2.20767, 1.13185, 0.85401
Dipole moment mu (Debye): 2.401
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1416.9698
Zero-point vibrational energy (Hartree): 0.169284
Internal energy at 0 K (Hartree): -440.272079
Internal energy at 298.15 K (Hartree): -440.261963
Enthalpy at 298.15 K (Hartree): -440.261019
Free energy at 298.15 K (Hartree): -440.308008
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1867.1059663251
Atomization energy at 298.15 K (kcal/mol): -1878.532905215
Atomization enthalpy at 298.15 K (kcal/mol): -1889.794809238
Atomization free energy at 298.15 K (kcal/mol): -1733.147227532