Molecule SMILES: CC(C)(O)C1CC=CC1
Rotational constants A, B, C (GHz): 2.89951, 1.19297, 1.03732
Dipole moment mu (Debye): 1.248
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1278.4808
Zero-point vibrational energy (Hartree): 0.204986
Internal energy at 0 K (Hartree): -388.311063
Internal energy at 298.15 K (Hartree): -388.301418
Enthalpy at 298.15 K (Hartree): -388.300474
Free energy at 298.15 K (Hartree): -388.344868
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -2176.506181374
Atomization energy at 298.15 K (kcal/mol): -2190.895590253
Atomization enthalpy at 298.15 K (kcal/mol): -2203.936482291
Atomization free energy at 298.15 K (kcal/mol): -2021.722301398