Molecule SMILES: CCC1C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.67961, 1.09714, 0.99635
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1299.3137
Zero-point vibrational energy (Hartree): 0.181062
Internal energy at 0 K (Hartree): -387.009911
Internal energy at 298.15 K (Hartree): -387.001224
Enthalpy at 298.15 K (Hartree): -387.00028
Free energy at 298.15 K (Hartree): -387.043174
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1987.87321092
Atomization energy at 298.15 K (kcal/mol): -2001.086667933
Atomization enthalpy at 298.15 K (kcal/mol): -2012.941567961
Atomization free energy at 298.15 K (kcal/mol): -1846.1201828381