Molecule SMILES: CC1OC2COC1(C)C2
Rotational constants A, B, C (GHz): 2.15531, 1.98191, 1.54982
Dipole moment mu (Debye): 1.3004
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 998.8202
Zero-point vibrational energy (Hartree): 0.183388
Internal energy at 0 K (Hartree): -424.243404
Internal energy at 298.15 K (Hartree): -424.235285
Enthalpy at 298.15 K (Hartree): -424.234341
Free energy at 298.15 K (Hartree): -424.275368
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1997.7163170941
Atomization energy at 298.15 K (kcal/mol): -2011.28557171
Atomization enthalpy at 298.15 K (kcal/mol): -2023.140471738
Atomization free energy at 298.15 K (kcal/mol): -1854.892131149