Molecule SMILES: CC(C)C1CC2OCC12
Rotational constants A, B, C (GHz): 2.94284, 1.18511, 0.99788
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1302.4632
Zero-point vibrational energy (Hartree): 0.205653
Internal energy at 0 K (Hartree): -388.261739
Internal energy at 298.15 K (Hartree): -388.25255
Enthalpy at 298.15 K (Hartree): -388.251605
Free energy at 298.15 K (Hartree): -388.295887
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -2145.554927458
Atomization energy at 298.15 K (kcal/mol): -2160.2304804411
Atomization enthalpy at 298.15 K (kcal/mol): -2173.27074497
Atomization free energy at 298.15 K (kcal/mol): -1990.9862830691