Molecule SMILES: CC1C=CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.34686, 2.04096, 1.23716
Dipole moment mu (Debye): 3.4546
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1015.8669
Zero-point vibrational energy (Hartree): 0.149001
Internal energy at 0 K (Hartree): -401.977415
Internal energy at 298.15 K (Hartree): -401.969785
Enthalpy at 298.15 K (Hartree): -401.968841
Free energy at 298.15 K (Hartree): -402.009489
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1819.2201270261
Atomization energy at 298.15 K (kcal/mol): -1830.4305753111
Atomization enthalpy at 298.15 K (kcal/mol): -1840.506487324
Atomization free energy at 298.15 K (kcal/mol): -1696.4693264821