Molecule SMILES: CC1(CO)C=CNC1=O
Rotational constants A, B, C (GHz): 2.43978, 1.472, 1.20656
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1091.1507
Zero-point vibrational energy (Hartree): 0.14704
Internal energy at 0 K (Hartree): -439.1261
Internal energy at 298.15 K (Hartree): -439.116928
Enthalpy at 298.15 K (Hartree): -439.115984
Free energy at 298.15 K (Hartree): -439.159794
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1775.8454499281
Atomization energy at 298.15 K (kcal/mol): -1786.087651826
Atomization enthalpy at 298.15 K (kcal/mol): -1796.163563839
Atomization free energy at 298.15 K (kcal/mol): -1653.855190292