Molecule SMILES: CC1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.35169, 2.07763, 1.47015
Dipole moment mu (Debye): 4.356
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 851.4225
Zero-point vibrational energy (Hartree): 0.120025
Internal energy at 0 K (Hartree): -399.855819
Internal energy at 298.15 K (Hartree): -399.848596
Enthalpy at 298.15 K (Hartree): -399.847652
Free energy at 298.15 K (Hartree): -399.887555
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1510.4323607611
Atomization energy at 298.15 K (kcal/mol): -1519.231291959
Atomization enthalpy at 298.15 K (kcal/mol): -1527.528843466
Atomization free energy at 298.15 K (kcal/mol): -1409.71151868