Molecule SMILES: C1CC(C1)C1CCOC1
Rotational constants A, B, C (GHz): 3.72376, 0.99355, 0.87425
Dipole moment mu (Debye): 1.3976
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1413.7545
Zero-point vibrational energy (Hartree): 0.208139
Internal energy at 0 K (Hartree): -388.286032
Internal energy at 298.15 K (Hartree): -388.277346
Enthalpy at 298.15 K (Hartree): -388.276402
Free energy at 298.15 K (Hartree): -388.320475
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -2160.799003595
Atomization energy at 298.15 K (kcal/mol): -2175.7901936051
Atomization enthalpy at 298.15 K (kcal/mol): -2188.831085643
Atomization free energy at 298.15 K (kcal/mol): -2006.4154743611