Molecule SMILES: Cc1ccc(=O)n(c1)C
Rotational constants A, B, C (GHz): 3.15986, 1.35336, 0.95878
Dipole moment mu (Debye): 4.0375
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1218.8862
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -402.028608
Internal energy at 298.15 K (Hartree): -402.020004
Enthalpy at 298.15 K (Hartree): -402.01906
Free energy at 298.15 K (Hartree): -402.061949
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1851.3441952631
Atomization energy at 298.15 K (kcal/mol): -1861.943449782
Atomization enthalpy at 298.15 K (kcal/mol): -1872.019361795
Atomization free energy at 298.15 K (kcal/mol): -1729.3884486221