Molecule SMILES: C1CC(=CC(=O)C1)N
Rotational constants A, B, C (GHz): 3.31381, 1.79599, 1.2114
Dipole moment mu (Debye): 5.6393
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 975.5651
Zero-point vibrational energy (Hartree): 0.144288
Internal energy at 0 K (Hartree): -363.916693
Internal energy at 298.15 K (Hartree): -363.909271
Enthalpy at 298.15 K (Hartree): -363.908327
Free energy at 298.15 K (Hartree): -363.948151
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1684.964576476
Atomization energy at 298.15 K (kcal/mol): -1695.41636638
Atomization enthalpy at 298.15 K (kcal/mol): -1704.899909897
Atomization free energy at 298.15 K (kcal/mol): -1570.954348793