Molecule SMILES: C1OC2C3CCC12OC3
Rotational constants A, B, C (GHz): 2.80752, 1.88994, 1.72596
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 895.7508
Zero-point vibrational energy (Hartree): 0.162382
Internal energy at 0 K (Hartree): -422.980833
Internal energy at 298.15 K (Hartree): -422.974283
Enthalpy at 298.15 K (Hartree): -422.973339
Free energy at 298.15 K (Hartree): -423.011338
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1833.2932713691
Atomization energy at 298.15 K (kcal/mol): -1846.0699821181
Atomization enthalpy at 298.15 K (kcal/mol): -1856.738890136
Atomization free energy at 298.15 K (kcal/mol): -1702.9245115651