Molecule SMILES: CCc1cc(=O)[nH]cn1
Rotational constants A, B, C (GHz): 3.49027, 1.13894, 0.91301
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1273.1397
Zero-point vibrational energy (Hartree): 0.138161
Internal energy at 0 K (Hartree): -418.090618
Internal energy at 298.15 K (Hartree): -418.082567
Enthalpy at 298.15 K (Hartree): -418.081623
Free energy at 298.15 K (Hartree): -418.123742
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1741.6518570091
Atomization energy at 298.15 K (kcal/mol): -1751.708943752
Atomization enthalpy at 298.15 K (kcal/mol): -1761.19185976
Atomization free energy at 298.15 K (kcal/mol): -1625.9373148821