Molecule SMILES: C1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.34839, 2.077, 1.98569
Dipole moment mu (Debye): 2.119
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 718.3373
Zero-point vibrational energy (Hartree): 0.132858
Internal energy at 0 K (Hartree): -346.517376
Internal energy at 298.15 K (Hartree): -346.51206
Enthalpy at 298.15 K (Hartree): -346.511116
Free energy at 298.15 K (Hartree): -346.546397
Heat capacity at 298.15 K (cal/mol K): 23.056
Atomization energy at 0 K (kcal/mol): -1583.3363563811
Atomization energy at 298.15 K (kcal/mol): -1594.2217550041
Atomization enthalpy at 298.15 K (kcal/mol): -1603.112302516
Atomization free energy at 298.15 K (kcal/mol): -1474.7904770701