Molecule SMILES: CC12CC(C1)C(C)(C)O2
Rotational constants A, B, C (GHz): 2.76993, 1.3946, 1.38306
Dipole moment mu (Debye): 1.2779
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1129.7953
Zero-point vibrational energy (Hartree): 0.204915
Internal energy at 0 K (Hartree): -388.290974
Internal energy at 298.15 K (Hartree): -388.281921
Enthalpy at 298.15 K (Hartree): -388.280977
Free energy at 298.15 K (Hartree): -388.323761
Heat capacity at 298.15 K (cal/mol K): 36.601
Atomization energy at 0 K (kcal/mol): -2163.9001530731
Atomization energy at 298.15 K (kcal/mol): -2178.6610472801
Atomization enthalpy at 298.15 K (kcal/mol): -2191.701939318
Atomization free energy at 298.15 K (kcal/mol): -2008.4774689351