Molecule SMILES: Cc1cc(=O)[nH]cn1
Rotational constants A, B, C (GHz): 4.04684, 1.85166, 1.2804
Dipole moment mu (Debye): 2.4113
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 898.9725
Zero-point vibrational energy (Hartree): 0.109425
Internal energy at 0 K (Hartree): -378.802574
Internal energy at 298.15 K (Hartree): -378.795805
Enthalpy at 298.15 K (Hartree): -378.79486
Free energy at 298.15 K (Hartree): -378.833579
Heat capacity at 298.15 K (cal/mol K): 25.218
Atomization energy at 0 K (kcal/mol): -1465.092325475
Atomization energy at 298.15 K (kcal/mol): -1473.287593015
Atomization enthalpy at 298.15 K (kcal/mol): -1480.9915210081
Atomization free energy at 298.15 K (kcal/mol): -1370.546171954