Molecule SMILES: C1C2C1C1COC2CO1
Rotational constants A, B, C (GHz): 2.57091, 1.94512, 1.90225
Dipole moment mu (Debye): 1.1184
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 874.2365
Zero-point vibrational energy (Hartree): 0.163321
Internal energy at 0 K (Hartree): -423.010336
Internal energy at 298.15 K (Hartree): -423.00387
Enthalpy at 298.15 K (Hartree): -423.002926
Free energy at 298.15 K (Hartree): -423.040722
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1851.8066693961
Atomization energy at 298.15 K (kcal/mol): -1864.6360909011
Atomization enthalpy at 298.15 K (kcal/mol): -1875.304998919
Atomization free energy at 298.15 K (kcal/mol): -1721.3632360211