Molecule SMILES: CC1(C=CC(=O)N1)C
Rotational constants A, B, C (GHz): 3.84856, 1.59768, 1.49402
Dipole moment mu (Debye): 4.3614
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 922.1938
Zero-point vibrational energy (Hartree): 0.141995
Internal energy at 0 K (Hartree): -363.920944
Internal energy at 298.15 K (Hartree): -363.912984
Enthalpy at 298.15 K (Hartree): -363.91204
Free energy at 298.15 K (Hartree): -363.953178
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1687.632117235
Atomization energy at 298.15 K (kcal/mol): -1697.746307297
Atomization enthalpy at 298.15 K (kcal/mol): -1707.229850814
Atomization free energy at 298.15 K (kcal/mol): -1574.108836536