Molecule SMILES: CC1(C)C2C3COC1C23
Rotational constants A, B, C (GHz): 2.79215, 1.70153, 1.48603
Dipole moment mu (Debye): 1.5769
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1004.6934
Zero-point vibrational energy (Hartree): 0.183283
Internal energy at 0 K (Hartree): -387.068438
Internal energy at 298.15 K (Hartree): -387.060426
Enthalpy at 298.15 K (Hartree): -387.059481
Free energy at 298.15 K (Hartree): -387.100326
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -2024.5994301631
Atomization energy at 298.15 K (kcal/mol): -2038.2364557511
Atomization enthalpy at 298.15 K (kcal/mol): -2050.09072827
Atomization free energy at 298.15 K (kcal/mol): -1881.9835772061