Molecule SMILES: C1CC12C=CCN2C=O
Rotational constants A, B, C (GHz): 2.41842, 1.67424, 1.08164
Dipole moment mu (Debye): 4.017
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1111.7347
Zero-point vibrational energy (Hartree): 0.14828
Internal energy at 0 K (Hartree): -401.965966
Internal energy at 298.15 K (Hartree): -401.958024
Enthalpy at 298.15 K (Hartree): -401.95708
Free energy at 298.15 K (Hartree): -401.998599
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1812.035776485
Atomization energy at 298.15 K (kcal/mol): -1823.050441962
Atomization enthalpy at 298.15 K (kcal/mol): -1833.126353975
Atomization free energy at 298.15 K (kcal/mol): -1689.635753472