Molecule SMILES: CC12C3C=CC1C(=O)N23
Rotational constants A, B, C (GHz): 2.36952, 2.05699, 1.52672
Dipole moment mu (Debye): 4.2672
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 917.4525
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -400.734662
Internal energy at 298.15 K (Hartree): -400.727512
Enthalpy at 298.15 K (Hartree): -400.726568
Free energy at 298.15 K (Hartree): -400.76598
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1667.2330546631
Atomization energy at 298.15 K (kcal/mol): -1676.9676017801
Atomization enthalpy at 298.15 K (kcal/mol): -1685.857521783
Atomization free energy at 298.15 K (kcal/mol): -1557.3788190871