Molecule SMILES: Cc1cc(=O)n(cn1)C
Rotational constants A, B, C (GHz): 3.3434, 1.36103, 0.97898
Dipole moment mu (Debye): 2.2874
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1186.9375
Zero-point vibrational energy (Hartree): 0.137117
Internal energy at 0 K (Hartree): -418.089954
Internal energy at 298.15 K (Hartree): -418.081542
Enthalpy at 298.15 K (Hartree): -418.080598
Free energy at 298.15 K (Hartree): -418.123119
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1741.235191033
Atomization energy at 298.15 K (kcal/mol): -1751.065747027
Atomization enthalpy at 298.15 K (kcal/mol): -1760.548663035
Atomization free energy at 298.15 K (kcal/mol): -1625.546376775