Molecule SMILES: CC(=O)CN1CC=CC1
Rotational constants A, B, C (GHz): 3.85621, 0.90863, 0.88295
Dipole moment mu (Debye): 2.9622
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1396.5637
Zero-point vibrational energy (Hartree): 0.169494
Internal energy at 0 K (Hartree): -403.160396
Internal energy at 298.15 K (Hartree): -403.150983
Enthalpy at 298.15 K (Hartree): -403.150039
Free energy at 298.15 K (Hartree): -403.196262
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1933.699731441
Atomization energy at 298.15 K (kcal/mol): -1945.568436667
Atomization enthalpy at 298.15 K (kcal/mol): -1956.83034069
Atomization free energy at 298.15 K (kcal/mol): -1799.957483253