Molecule SMILES: CC1=CC2CC(C)(C1)O2
Rotational constants A, B, C (GHz): 2.96005, 1.45875, 1.16368
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1148.1581
Zero-point vibrational energy (Hartree): 0.182611
Internal energy at 0 K (Hartree): -387.096131
Internal energy at 298.15 K (Hartree): -387.087773
Enthalpy at 298.15 K (Hartree): -387.086829
Free energy at 298.15 K (Hartree): -387.128387
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -2041.9770369001
Atomization energy at 298.15 K (kcal/mol): -2055.3969443741
Atomization enthalpy at 298.15 K (kcal/mol): -2067.251844402
Atomization free energy at 298.15 K (kcal/mol): -1899.592107255