Molecule SMILES: C1CC(O1)C1CC2OC12
Rotational constants A, B, C (GHz): 4.26026, 1.06313, 0.95132
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1261.947
Zero-point vibrational energy (Hartree): 0.159609
Internal energy at 0 K (Hartree): -422.960989
Internal energy at 298.15 K (Hartree): -422.953057
Enthalpy at 298.15 K (Hartree): -422.952113
Free energy at 298.15 K (Hartree): -422.994424
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1820.8409827731
Atomization energy at 298.15 K (kcal/mol): -1832.750476084
Atomization enthalpy at 298.15 K (kcal/mol): -1843.419384102
Atomization free energy at 298.15 K (kcal/mol): -1692.310824339