Molecule SMILES: CCOC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.08396, 1.06768, 0.9359
Dipole moment mu (Debye): 2.5848
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1358.7941
Zero-point vibrational energy (Hartree): 0.180426
Internal energy at 0 K (Hartree): -424.180485
Internal energy at 298.15 K (Hartree): -424.170961
Enthalpy at 298.15 K (Hartree): -424.170017
Free energy at 298.15 K (Hartree): -424.215376
Heat capacity at 298.15 K (cal/mol K): 34.827
Atomization energy at 0 K (kcal/mol): -1958.234078323
Atomization energy at 298.15 K (kcal/mol): -1970.9216827941
Atomization enthalpy at 298.15 K (kcal/mol): -1982.776582822
Atomization free energy at 298.15 K (kcal/mol): -1817.2466112211