Molecule SMILES: CC1COC2CC2OC1
Rotational constants A, B, C (GHz): 2.63439, 1.56519, 1.2509
Dipole moment mu (Debye): 1.7461
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1095.3121
Zero-point vibrational energy (Hartree): 0.183517
Internal energy at 0 K (Hartree): -424.204061
Internal energy at 298.15 K (Hartree): -424.195858
Enthalpy at 298.15 K (Hartree): -424.194913
Free energy at 298.15 K (Hartree): -424.23639
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1973.0282305071
Atomization energy at 298.15 K (kcal/mol): -1986.544774367
Atomization enthalpy at 298.15 K (kcal/mol): -1998.399046886
Atomization free energy at 298.15 K (kcal/mol): -1830.433085347