Molecule SMILES: CC(O)CC1=CCCC1
Rotational constants A, B, C (GHz): 3.77005, 0.83107, 0.81491
Dipole moment mu (Debye): 1.2445
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1571.456
Zero-point vibrational energy (Hartree): 0.205348
Internal energy at 0 K (Hartree): -388.313541
Internal energy at 298.15 K (Hartree): -388.303477
Enthalpy at 298.15 K (Hartree): -388.302533
Free energy at 298.15 K (Hartree): -388.349252
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -2178.061148676
Atomization energy at 298.15 K (kcal/mol): -2192.187631284
Atomization enthalpy at 298.15 K (kcal/mol): -2205.228523322
Atomization free energy at 298.15 K (kcal/mol): -2024.473300854