Molecule SMILES: C1C2OCC11CC=CC21
Rotational constants A, B, C (GHz): 3.49786, 1.68194, 1.45381
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 944.2516
Zero-point vibrational energy (Hartree): 0.16272
Internal energy at 0 K (Hartree): -385.864938
Internal energy at 298.15 K (Hartree): -385.858584
Enthalpy at 298.15 K (Hartree): -385.85764
Free energy at 298.15 K (Hartree): -385.895176
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1897.243968577
Atomization energy at 298.15 K (kcal/mol): -1910.144298599
Atomization enthalpy at 298.15 K (kcal/mol): -1920.813206617
Atomization free energy at 298.15 K (kcal/mol): -1766.963687542