Molecule SMILES: C1C2CC3OC(C2)OC13
Rotational constants A, B, C (GHz): 2.52972, 2.1656, 2.06595
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 831.9373
Zero-point vibrational energy (Hartree): 0.164925
Internal energy at 0 K (Hartree): -423.060364
Internal energy at 298.15 K (Hartree): -423.054613
Enthalpy at 298.15 K (Hartree): -423.053669
Free energy at 298.15 K (Hartree): -423.090067
Heat capacity at 298.15 K (cal/mol K): 25.771
Atomization energy at 0 K (kcal/mol): -1883.1996896481
Atomization energy at 298.15 K (kcal/mol): -1896.4777800881
Atomization enthalpy at 298.15 K (kcal/mol): -1907.1466881061
Atomization free energy at 298.15 K (kcal/mol): -1752.327667626