Molecule SMILES: C1CC(=CC(=O)C=C1)N
Rotational constants A, B, C (GHz): 2.24015, 1.59332, 0.96479
Dipole moment mu (Debye): 5.7823
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1196.1352
Zero-point vibrational energy (Hartree): 0.149719
Internal energy at 0 K (Hartree): -401.988379
Internal energy at 298.15 K (Hartree): -401.980143
Enthalpy at 298.15 K (Hartree): -401.979199
Free energy at 298.15 K (Hartree): -402.021229
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1826.100135702
Atomization energy at 298.15 K (kcal/mol): -1836.930313533
Atomization enthalpy at 298.15 K (kcal/mol): -1847.006225546
Atomization free energy at 298.15 K (kcal/mol): -1703.836282142