Molecule SMILES: CC12CCN1C=CC2=O
Rotational constants A, B, C (GHz): 2.45973, 1.87114, 1.39149
Dipole moment mu (Debye): 3.766
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 983.0054
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -401.969304
Internal energy at 298.15 K (Hartree): -401.961535
Enthalpy at 298.15 K (Hartree): -401.96059
Free energy at 298.15 K (Hartree): -402.001357
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1814.1304015271
Atomization energy at 298.15 K (kcal/mol): -1825.2536260611
Atomization enthalpy at 298.15 K (kcal/mol): -1835.328910565
Atomization free energy at 298.15 K (kcal/mol): -1691.366423294