Molecule SMILES: CC1NC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.45311, 1.75936, 1.2548
Dipole moment mu (Debye): 3.8476
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 986.0261
Zero-point vibrational energy (Hartree): 0.142175
Internal energy at 0 K (Hartree): -363.927675
Internal energy at 298.15 K (Hartree): -363.919419
Enthalpy at 298.15 K (Hartree): -363.918475
Free energy at 298.15 K (Hartree): -363.960474
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1691.855880314
Atomization energy at 298.15 K (kcal/mol): -1701.784327712
Atomization enthalpy at 298.15 K (kcal/mol): -1711.267871229
Atomization free energy at 298.15 K (kcal/mol): -1578.6871422