Molecule SMILES: CC1C2C=CC(=O)CN12
Rotational constants A, B, C (GHz): 2.65011, 1.53161, 1.37358
Dipole moment mu (Debye): 3.2649
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1022.5513
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -401.952958
Internal energy at 298.15 K (Hartree): -401.945049
Enthalpy at 298.15 K (Hartree): -401.944105
Free energy at 298.15 K (Hartree): -401.985358
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1803.8731394131
Atomization energy at 298.15 K (kcal/mol): -1814.9085126871
Atomization enthalpy at 298.15 K (kcal/mol): -1824.9844247
Atomization free energy at 298.15 K (kcal/mol): -1681.3269068031