Molecule SMILES: CCOCc1cc[nH]c1
Rotational constants A, B, C (GHz): 5.42385, 0.73524, 0.65543
Dipole moment mu (Debye): 0.8735
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1721.3319
Zero-point vibrational energy (Hartree): 0.171181
Internal energy at 0 K (Hartree): -403.177314
Internal energy at 298.15 K (Hartree): -403.167869
Enthalpy at 298.15 K (Hartree): -403.166924
Free energy at 298.15 K (Hartree): -403.213584
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1944.3159287031
Atomization energy at 298.15 K (kcal/mol): -1956.164553641
Atomization enthalpy at 298.15 K (kcal/mol): -1967.425830155
Atomization free energy at 298.15 K (kcal/mol): -1810.8271941511