Molecule SMILES: C1C2C3OC1C23
Rotational constants A, B, C (GHz): 6.29327, 5.52309, 4.39133
Dipole moment mu (Debye): 1.7566
Isotropic polarizability alpha (Bohr^3): 48.29
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 384.9781
Zero-point vibrational energy (Hartree): 0.097855
Internal energy at 0 K (Hartree): -269.154939
Internal energy at 298.15 K (Hartree): -269.150758
Enthalpy at 298.15 K (Hartree): -269.149814
Free energy at 298.15 K (Hartree): -269.182103
Heat capacity at 298.15 K (cal/mol K): 16.78
Atomization energy at 0 K (kcal/mol): -1163.942598758
Atomization energy at 298.15 K (kcal/mol): -1171.984754102
Atomization enthalpy at 298.15 K (kcal/mol): -1178.504572612
Atomization free energy at 298.15 K (kcal/mol): -1085.856633816