Molecule SMILES: CC(=O)C12CC=CC1N2
Rotational constants A, B, C (GHz): 3.24343, 1.39852, 1.12016
Dipole moment mu (Debye): 2.5697
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1107.3383
Zero-point vibrational energy (Hartree): 0.147693
Internal energy at 0 K (Hartree): -401.957935
Internal energy at 298.15 K (Hartree): -401.949736
Enthalpy at 298.15 K (Hartree): -401.948791
Free energy at 298.15 K (Hartree): -401.990961
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1806.9962517061
Atomization energy at 298.15 K (kcal/mol): -1817.84964737
Atomization enthalpy at 298.15 K (kcal/mol): -1827.924931874
Atomization free energy at 298.15 K (kcal/mol): -1684.8428397301