Molecule SMILES: CC1=CC2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.41029, 1.84015, 1.37987
Dipole moment mu (Debye): 3.4639
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 995.8822
Zero-point vibrational energy (Hartree): 0.150213
Internal energy at 0 K (Hartree): -401.990644
Internal energy at 298.15 K (Hartree): -401.9833
Enthalpy at 298.15 K (Hartree): -401.982356
Free energy at 298.15 K (Hartree): -402.0222
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1827.5214435871
Atomization energy at 298.15 K (kcal/mol): -1838.9113594461
Atomization enthalpy at 298.15 K (kcal/mol): -1848.987271459
Atomization free energy at 298.15 K (kcal/mol): -1704.4455933811