Molecule SMILES: C1C(=O)CN1CC=O
Rotational constants A, B, C (GHz): 7.39555, 0.96533, 0.89264
Dipole moment mu (Debye): 1.5863
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1210.1744
Zero-point vibrational energy (Hartree): 0.116143
Internal energy at 0 K (Hartree): -399.787467
Internal energy at 298.15 K (Hartree): -399.77953
Enthalpy at 298.15 K (Hartree): -399.778586
Free energy at 298.15 K (Hartree): -399.82088
Heat capacity at 298.15 K (cal/mol K): 27.567
Atomization energy at 0 K (kcal/mol): -1467.540865593
Atomization energy at 298.15 K (kcal/mol): -1475.891755365
Atomization enthalpy at 298.15 K (kcal/mol): -1484.189306872
Atomization free energy at 298.15 K (kcal/mol): -1367.872356105