Molecule SMILES: CC1C2(C)C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.3887, 1.63965, 1.32927
Dipole moment mu (Debye): 1.1427
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1084.4715
Zero-point vibrational energy (Hartree): 0.181117
Internal energy at 0 K (Hartree): -387.049306
Internal energy at 298.15 K (Hartree): -387.040302
Enthalpy at 298.15 K (Hartree): -387.039358
Free energy at 298.15 K (Hartree): -387.08219
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2012.5939279751
Atomization energy at 298.15 K (kcal/mol): -2025.6084646351
Atomization enthalpy at 298.15 K (kcal/mol): -2037.463364663
Atomization free energy at 298.15 K (kcal/mol): -1870.6030739821