Molecule SMILES: CC12CC(O1)C21CCO1
Rotational constants A, B, C (GHz): 2.8403, 1.49235, 1.38648
Dipole moment mu (Debye): 1.1459
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1040.7785
Zero-point vibrational energy (Hartree): 0.15825
Internal energy at 0 K (Hartree): -422.94845
Internal energy at 298.15 K (Hartree): -422.940347
Enthalpy at 298.15 K (Hartree): -422.939403
Free energy at 298.15 K (Hartree): -422.980989
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1812.9726474221
Atomization energy at 298.15 K (kcal/mol): -1824.774836694
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4437447121
Atomization free energy at 298.15 K (kcal/mol): -1683.8802409241