Molecule SMILES: CC1(C)C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.12674, 1.6226, 1.38969
Dipole moment mu (Debye): 1.7499
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1018.8852
Zero-point vibrational energy (Hartree): 0.183705
Internal energy at 0 K (Hartree): -387.051414
Internal energy at 298.15 K (Hartree): -387.04379
Enthalpy at 298.15 K (Hartree): -387.042846
Free energy at 298.15 K (Hartree): -387.082858
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -2013.9167169471
Atomization energy at 298.15 K (kcal/mol): -2027.7972160271
Atomization enthalpy at 298.15 K (kcal/mol): -2039.652116055
Atomization free energy at 298.15 K (kcal/mol): -1871.0222499941