Molecule SMILES: CC12C3C4C3C(=O)C1C24
Rotational constants A, B, C (GHz): 3.05988, 1.70911, 1.42012
Dipole moment mu (Debye): 3.5901
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 953.79
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -384.668122
Internal energy at 298.15 K (Hartree): -384.661202
Enthalpy at 298.15 K (Hartree): -384.660258
Free energy at 298.15 K (Hartree): -384.699177
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1774.082777147
Atomization energy at 298.15 K (kcal/mol): -1784.8508315871
Atomization enthalpy at 298.15 K (kcal/mol): -1794.333747595
Atomization free energy at 298.15 K (kcal/mol): -1657.6861327371