Molecule SMILES: OCC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.07586, 1.22672, 1.11276
Dipole moment mu (Debye): 2.5849
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1106.7214
Zero-point vibrational energy (Hartree): 0.136088
Internal energy at 0 K (Hartree): -421.768543
Internal energy at 298.15 K (Hartree): -421.761068
Enthalpy at 298.15 K (Hartree): -421.760124
Free energy at 298.15 K (Hartree): -421.800774
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1700.4220056731
Atomization energy at 298.15 K (kcal/mol): -1710.841165109
Atomization enthalpy at 298.15 K (kcal/mol): -1720.324081117
Atomization free energy at 298.15 K (kcal/mol): -1584.507288175