Molecule SMILES: C1C2OCC12C1COC1
Rotational constants A, B, C (GHz): 3.7912, 1.08789, 1.01877
Dipole moment mu (Debye): 1.7306
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1216.6269
Zero-point vibrational energy (Hartree): 0.159618
Internal energy at 0 K (Hartree): -422.948625
Internal energy at 298.15 K (Hartree): -422.940623
Enthalpy at 298.15 K (Hartree): -422.939678
Free energy at 298.15 K (Hartree): -422.982466
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1813.0824614971
Atomization energy at 298.15 K (kcal/mol): -1824.9480291781
Atomization enthalpy at 298.15 K (kcal/mol): -1835.616309687
Atomization free energy at 298.15 K (kcal/mol): -1684.807071717