Molecule SMILES: Cn1ccccc1=O
Rotational constants A, B, C (GHz): 3.48521, 2.30499, 1.39942
Dipole moment mu (Debye): 3.7931
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 847.4273
Zero-point vibrational energy (Hartree): 0.121153
Internal energy at 0 K (Hartree): -362.73548
Internal energy at 298.15 K (Hartree): -362.728605
Enthalpy at 298.15 K (Hartree): -362.727661
Free energy at 298.15 K (Hartree): -362.766598
Heat capacity at 298.15 K (cal/mol K): 25.822
Atomization energy at 0 K (kcal/mol): -1571.594407973
Atomization energy at 298.15 K (kcal/mol): -1580.6123398121
Atomization enthalpy at 298.15 K (kcal/mol): -1588.909891319
Atomization free energy at 298.15 K (kcal/mol): -1470.741789002