Molecule SMILES: OCC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.43132, 1.36448, 1.32228
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1064.5379
Zero-point vibrational energy (Hartree): 0.185468
Internal energy at 0 K (Hartree): -387.100672
Internal energy at 298.15 K (Hartree): -387.093116
Enthalpy at 298.15 K (Hartree): -387.092171
Free energy at 298.15 K (Hartree): -387.132396
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -2044.826555269
Atomization energy at 298.15 K (kcal/mol): -2058.749724961
Atomization enthalpy at 298.15 K (kcal/mol): -2070.60399748
Atomization free energy at 298.15 K (kcal/mol): -1902.107790836