Molecule SMILES: CCC1(C)C2OC(C)C12
Rotational constants A, B, C (GHz): 2.47678, 1.28488, 1.0913
Dipole moment mu (Debye): 1.5105
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1276.6301
Zero-point vibrational energy (Hartree): 0.204255
Internal energy at 0 K (Hartree): -388.256348
Internal energy at 298.15 K (Hartree): -388.246592
Enthalpy at 298.15 K (Hartree): -388.245648
Free energy at 298.15 K (Hartree): -388.290468
Heat capacity at 298.15 K (cal/mol K): 37.411
Atomization energy at 0 K (kcal/mol): -2142.1720264391
Atomization energy at 298.15 K (kcal/mol): -2156.4917818191
Atomization enthalpy at 298.15 K (kcal/mol): -2169.532673857
Atomization free energy at 298.15 K (kcal/mol): -1987.585811798