Molecule SMILES: CC1(CC(C1)COC)C
Rotational constants A, B, C (GHz): 4.01363, 0.71475, 0.70426
Dipole moment mu (Debye): 0.8933
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1792.3656
Zero-point vibrational energy (Hartree): 0.226805
Internal energy at 0 K (Hartree): -389.481288
Internal energy at 298.15 K (Hartree): -389.470533
Enthalpy at 298.15 K (Hartree): -389.469589
Free energy at 298.15 K (Hartree): -389.517406
Heat capacity at 298.15 K (cal/mol K): 39.784
Atomization energy at 0 K (kcal/mol): -2282.9812809851
Atomization energy at 298.15 K (kcal/mol): -2298.451260362
Atomization enthalpy at 298.15 K (kcal/mol): -2312.67814441
Atomization free energy at 298.15 K (kcal/mol): -2116.277867554