Molecule SMILES: Cn1ccc(=O)cn1
Rotational constants A, B, C (GHz): 5.68056, 1.58971, 1.25213
Dipole moment mu (Debye): 5.7605
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 916.5183
Zero-point vibrational energy (Hartree): 0.108806
Internal energy at 0 K (Hartree): -378.746833
Internal energy at 298.15 K (Hartree): -378.739833
Enthalpy at 298.15 K (Hartree): -378.738889
Free energy at 298.15 K (Hartree): -378.778792
Heat capacity at 298.15 K (cal/mol K): 25.185
Atomization energy at 0 K (kcal/mol): -1430.114346306
Atomization energy at 298.15 K (kcal/mol): -1438.164659267
Atomization enthalpy at 298.15 K (kcal/mol): -1445.869214769
Atomization free energy at 298.15 K (kcal/mol): -1336.166836371