Molecule SMILES: CC1OC2(C)COC1C2
Rotational constants A, B, C (GHz): 2.69911, 1.62707, 1.41708
Dipole moment mu (Debye): 1.3012
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1042.2722
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -424.243825
Internal energy at 298.15 K (Hartree): -424.235684
Enthalpy at 298.15 K (Hartree): -424.23474
Free energy at 298.15 K (Hartree): -424.275853
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1997.9804983831
Atomization energy at 298.15 K (kcal/mol): -2011.535947801
Atomization enthalpy at 298.15 K (kcal/mol): -2023.390847829
Atomization free energy at 298.15 K (kcal/mol): -1855.1964730141