Molecule SMILES: OC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.68729, 1.75041, 1.23138
Dipole moment mu (Debye): 3.2663
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 925.3507
Zero-point vibrational energy (Hartree): 0.120291
Internal energy at 0 K (Hartree): -399.843469
Internal energy at 298.15 K (Hartree): -399.836284
Enthalpy at 298.15 K (Hartree): -399.835339
Free energy at 298.15 K (Hartree): -399.874936
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1502.6826246111
Atomization energy at 298.15 K (kcal/mol): -1511.505401151
Atomization enthalpy at 298.15 K (kcal/mol): -1519.802325149
Atomization free energy at 298.15 K (kcal/mol): -1401.792982609