Molecule SMILES: OCC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 3.14806, 1.51961, 1.33929
Dipole moment mu (Debye): 1.9593
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 991.796
Zero-point vibrational energy (Hartree): 0.136035
Internal energy at 0 K (Hartree): -421.743192
Internal energy at 298.15 K (Hartree): -421.735916
Enthalpy at 298.15 K (Hartree): -421.734972
Free energy at 298.15 K (Hartree): -421.774919
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1684.5140250141
Atomization energy at 298.15 K (kcal/mol): -1695.058058741
Atomization enthalpy at 298.15 K (kcal/mol): -1704.5409747491
Atomization free energy at 298.15 K (kcal/mol): -1568.28304298