Molecule SMILES: CC(C)CC1(C)OC1C
Rotational constants A, B, C (GHz): 2.43469, 0.98309, 0.90898
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1516.2021
Zero-point vibrational energy (Hartree): 0.225723
Internal energy at 0 K (Hartree): -389.494313
Internal energy at 298.15 K (Hartree): -389.483085
Enthalpy at 298.15 K (Hartree): -389.48214
Free energy at 298.15 K (Hartree): -389.530622
Heat capacity at 298.15 K (cal/mol K): 41.614
Atomization energy at 0 K (kcal/mol): -2291.15458571
Atomization energy at 298.15 K (kcal/mol): -2306.3277533301
Atomization enthalpy at 298.15 K (kcal/mol): -2320.554009869
Atomization free energy at 298.15 K (kcal/mol): -2124.5710264981