Molecule SMILES: Cc1c[nH]c(=O)c(n1)C
Rotational constants A, B, C (GHz): 2.99068, 1.41457, 0.97179
Dipole moment mu (Debye): 3.3757
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1192.8906
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -418.086009
Internal energy at 298.15 K (Hartree): -418.077537
Enthalpy at 298.15 K (Hartree): -418.076593
Free energy at 298.15 K (Hartree): -418.119019
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1738.759668028
Atomization energy at 298.15 K (kcal/mol): -1748.5525734821
Atomization enthalpy at 298.15 K (kcal/mol): -1758.03548949
Atomization free energy at 298.15 K (kcal/mol): -1622.973589875