Molecule SMILES: CC1C(O)C11OC2CC12
Rotational constants A, B, C (GHz): 3.00031, 1.36305, 1.2024
Dipole moment mu (Debye): 2.6195
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1111.6382
Zero-point vibrational energy (Hartree): 0.157933
Internal energy at 0 K (Hartree): -422.957255
Internal energy at 298.15 K (Hartree): -422.948735
Enthalpy at 298.15 K (Hartree): -422.947791
Free energy at 298.15 K (Hartree): -422.990204
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1818.497864167
Atomization energy at 298.15 K (kcal/mol): -1830.038382186
Atomization enthalpy at 298.15 K (kcal/mol): -1840.707290204
Atomization free energy at 298.15 K (kcal/mol): -1689.662736359