Molecule SMILES: CCC1(C)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.41395, 1.2709, 1.10821
Dipole moment mu (Debye): 2.0909
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1179.9547
Zero-point vibrational energy (Hartree): 0.181151
Internal energy at 0 K (Hartree): -386.998484
Internal energy at 298.15 K (Hartree): -386.990001
Enthalpy at 298.15 K (Hartree): -386.989057
Free energy at 298.15 K (Hartree): -387.031344
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1980.7026655771
Atomization energy at 298.15 K (kcal/mol): -1994.0441344261
Atomization enthalpy at 298.15 K (kcal/mol): -2005.899034454
Atomization free energy at 298.15 K (kcal/mol): -1838.6967513681