Molecule SMILES: C1C2C3CC4OC2C4C13
Rotational constants A, B, C (GHz): 3.13416, 2.11708, 1.82269
Dipole moment mu (Debye): 1.7964
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 836.1784
Zero-point vibrational energy (Hartree): 0.164415
Internal energy at 0 K (Hartree): -385.875381
Internal energy at 298.15 K (Hartree): -385.869816
Enthalpy at 298.15 K (Hartree): -385.868871
Free energy at 298.15 K (Hartree): -385.904896
Heat capacity at 298.15 K (cal/mol K): 25.286
Atomization energy at 0 K (kcal/mol): -1903.7970450641
Atomization energy at 298.15 K (kcal/mol): -1917.1924796871
Atomization enthalpy at 298.15 K (kcal/mol): -1927.860760196
Atomization free energy at 298.15 K (kcal/mol): -1773.0630750221