Molecule SMILES: CC12C3CN1C3CC2=O
Rotational constants A, B, C (GHz): 2.80324, 1.95458, 1.34913
Dipole moment mu (Debye): 2.9821
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 959.1864
Zero-point vibrational energy (Hartree): 0.14852
Internal energy at 0 K (Hartree): -401.908175
Internal energy at 298.15 K (Hartree): -401.900807
Enthalpy at 298.15 K (Hartree): -401.899863
Free energy at 298.15 K (Hartree): -401.939871
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1775.7714038661
Atomization energy at 298.15 K (kcal/mol): -1787.146259509
Atomization enthalpy at 298.15 K (kcal/mol): -1797.222171522
Atomization free energy at 298.15 K (kcal/mol): -1652.78340492