Molecule SMILES: c1cocc1CCO
Rotational constants A, B, C (GHz): 6.72929, 1.01243, 0.93491
Dipole moment mu (Debye): 1.4303
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1202.2561
Zero-point vibrational energy (Hartree): 0.131123
Internal energy at 0 K (Hartree): -383.760391
Internal energy at 298.15 K (Hartree): -383.752646
Enthalpy at 298.15 K (Hartree): -383.751702
Free energy at 298.15 K (Hartree): -383.79335
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1599.1546032531
Atomization energy at 298.15 K (kcal/mol): -1608.515155006
Atomization enthalpy at 298.15 K (kcal/mol): -1617.405702518
Atomization free energy at 298.15 K (kcal/mol): -1492.823830712