Molecule SMILES: CC1C=CC(C)C1CO
Rotational constants A, B, C (GHz): 2.13417, 1.4298, 1.07388
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1249.0899
Zero-point vibrational energy (Hartree): 0.205838
Internal energy at 0 K (Hartree): -388.300536
Internal energy at 298.15 K (Hartree): -388.290804
Enthalpy at 298.15 K (Hartree): -388.28986
Free energy at 298.15 K (Hartree): -388.334593
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -2169.9003941311
Atomization energy at 298.15 K (kcal/mol): -2184.2352097271
Atomization enthalpy at 298.15 K (kcal/mol): -2197.276101765
Atomization free energy at 298.15 K (kcal/mol): -2015.2746464231