Molecule SMILES: CC1=CC2(CC2)C(=O)N1
Rotational constants A, B, C (GHz): 2.99538, 1.40125, 1.03817
Dipole moment mu (Debye): 3.4286
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1170.9852
Zero-point vibrational energy (Hartree): 0.147959
Internal energy at 0 K (Hartree): -401.998074
Internal energy at 298.15 K (Hartree): -401.989666
Enthalpy at 298.15 K (Hartree): -401.988722
Free energy at 298.15 K (Hartree): -402.030814
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1832.1838354571
Atomization energy at 298.15 K (kcal/mol): -1842.9060817401
Atomization enthalpy at 298.15 K (kcal/mol): -1852.981993753
Atomization free energy at 298.15 K (kcal/mol): -1709.8509559071