Molecule SMILES: CC(O)C1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.56823, 1.07623, 0.86614
Dipole moment mu (Debye): 4.5134
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1307.7494
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.132487
Internal energy at 298.15 K (Hartree): -439.123592
Enthalpy at 298.15 K (Hartree): -439.122648
Free energy at 298.15 K (Hartree): -439.166203
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1779.8533499111
Atomization energy at 298.15 K (kcal/mol): -1790.269371802
Atomization enthalpy at 298.15 K (kcal/mol): -1800.345283815
Atomization free energy at 298.15 K (kcal/mol): -1657.876895473