Molecule SMILES: CC(C)(C)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.43381, 1.167, 0.99163
Dipole moment mu (Debye): 1.5543
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1373.3713
Zero-point vibrational energy (Hartree): 0.226441
Internal energy at 0 K (Hartree): -389.486189
Internal energy at 298.15 K (Hartree): -389.475301
Enthalpy at 298.15 K (Hartree): -389.474356
Free energy at 298.15 K (Hartree): -389.521385
Heat capacity at 298.15 K (cal/mol K): 41.872
Atomization energy at 0 K (kcal/mol): -2286.0567025941
Atomization energy at 298.15 K (kcal/mol): -2301.4432232741
Atomization enthalpy at 298.15 K (kcal/mol): -2315.669479813
Atomization free energy at 298.15 K (kcal/mol): -2118.7747258651