Molecule SMILES: CC(C)C1(C)CCOC1
Rotational constants A, B, C (GHz): 2.68311, 1.17294, 1.05639
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1317.9499
Zero-point vibrational energy (Hartree): 0.228808
Internal energy at 0 K (Hartree): -389.505806
Internal energy at 298.15 K (Hartree): -389.495645
Enthalpy at 298.15 K (Hartree): -389.494701
Free energy at 298.15 K (Hartree): -389.540725
Heat capacity at 298.15 K (cal/mol K): 38.803
Atomization energy at 0 K (kcal/mol): -2298.3665466471
Atomization energy at 298.15 K (kcal/mol): -2314.2092663701
Atomization enthalpy at 298.15 K (kcal/mol): -2328.436150418
Atomization free energy at 298.15 K (kcal/mol): -2130.9107499251