Molecule SMILES: O=CC1CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.59112, 1.66493, 1.24325
Dipole moment mu (Debye): 3.8411
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1007.2533
Zero-point vibrational energy (Hartree): 0.123711
Internal energy at 0 K (Hartree): -437.877597
Internal energy at 298.15 K (Hartree): -437.869847
Enthalpy at 298.15 K (Hartree): -437.868903
Free energy at 298.15 K (Hartree): -437.910543
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1620.2502008151
Atomization energy at 298.15 K (kcal/mol): -1629.6076150231
Atomization enthalpy at 298.15 K (kcal/mol): -1638.497535026
Atomization free energy at 298.15 K (kcal/mol): -1511.1615262191