Molecule SMILES: CC(=O)N1CC=CC1
Rotational constants A, B, C (GHz): 4.36004, 1.62278, 1.20918
Dipole moment mu (Debye): 3.7598
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 979.2246
Zero-point vibrational energy (Hartree): 0.142591
Internal energy at 0 K (Hartree): -363.906566
Internal energy at 298.15 K (Hartree): -363.898731
Enthalpy at 298.15 K (Hartree): -363.897787
Free energy at 298.15 K (Hartree): -363.939073
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1678.609792833
Atomization energy at 298.15 K (kcal/mol): -1688.80242152
Atomization enthalpy at 298.15 K (kcal/mol): -1698.285965037
Atomization free energy at 298.15 K (kcal/mol): -1565.257822091