Molecule SMILES: CC12OC3(C)C1CCC23
Rotational constants A, B, C (GHz): 2.27977, 1.92189, 1.37677
Dipole moment mu (Debye): 1.825
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1047.0009
Zero-point vibrational energy (Hartree): 0.182232
Internal energy at 0 K (Hartree): -387.060692
Internal energy at 298.15 K (Hartree): -387.052307
Enthalpy at 298.15 K (Hartree): -387.051362
Free energy at 298.15 K (Hartree): -387.093012
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -2019.7387454491
Atomization energy at 298.15 K (kcal/mol): -2033.14171018
Atomization enthalpy at 298.15 K (kcal/mol): -2044.995982699
Atomization free energy at 298.15 K (kcal/mol): -1877.39397638