Molecule SMILES: Cc1ccc(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.14315, 1.42262, 0.99141
Dipole moment mu (Debye): 3.201
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1172.3459
Zero-point vibrational energy (Hartree): 0.136441
Internal energy at 0 K (Hartree): -418.059461
Internal energy at 298.15 K (Hartree): -418.051011
Enthalpy at 298.15 K (Hartree): -418.050066
Free energy at 298.15 K (Hartree): -418.092609
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1722.100559096
Atomization energy at 298.15 K (kcal/mol): -1731.9072697481
Atomization enthalpy at 298.15 K (kcal/mol): -1741.389558247
Atomization free energy at 298.15 K (kcal/mol): -1606.401077185