Molecule SMILES: C1CC2C3OC3COC12
Rotational constants A, B, C (GHz): 2.90858, 1.77533, 1.33121
Dipole moment mu (Debye): 2.3048
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 990.6587
Zero-point vibrational energy (Hartree): 0.161593
Internal energy at 0 K (Hartree): -422.999111
Internal energy at 298.15 K (Hartree): -422.99207
Enthalpy at 298.15 K (Hartree): -422.991126
Free energy at 298.15 K (Hartree): -423.030481
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1844.7628808711
Atomization energy at 298.15 K (kcal/mol): -1857.231484701
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9003927191
Atomization free energy at 298.15 K (kcal/mol): -1714.936916352