Molecule SMILES: CC(C=O)C1=CCCC1
Rotational constants A, B, C (GHz): 2.89787, 0.97673, 0.90378
Dipole moment mu (Debye): 2.8252
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1414.2458
Zero-point vibrational energy (Hartree): 0.181836
Internal energy at 0 K (Hartree): -387.120587
Internal energy at 298.15 K (Hartree): -387.111056
Enthalpy at 298.15 K (Hartree): -387.110111
Free energy at 298.15 K (Hartree): -387.155935
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -2057.3233970041
Atomization energy at 298.15 K (kcal/mol): -2070.007236421
Atomization enthalpy at 298.15 K (kcal/mol): -2081.86150894
Atomization free energy at 298.15 K (kcal/mol): -1916.878725187