Molecule SMILES: C1C2C1C1CC3OC1C23
Rotational constants A, B, C (GHz): 3.50694, 1.77281, 1.66451
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 885.6859
Zero-point vibrational energy (Hartree): 0.163682
Internal energy at 0 K (Hartree): -385.846905
Internal energy at 298.15 K (Hartree): -385.841032
Enthalpy at 298.15 K (Hartree): -385.840088
Free energy at 298.15 K (Hartree): -385.876738
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1885.9280987801
Atomization energy at 298.15 K (kcal/mol): -1899.1302606311
Atomization enthalpy at 298.15 K (kcal/mol): -1909.799168649
Atomization free energy at 298.15 K (kcal/mol): -1755.3936766001