Molecule SMILES: CC1OC2C3CCC2C13
Rotational constants A, B, C (GHz): 3.75379, 1.39004, 1.31231
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1072.6461
Zero-point vibrational energy (Hartree): 0.18573
Internal energy at 0 K (Hartree): -387.089414
Internal energy at 298.15 K (Hartree): -387.082216
Enthalpy at 298.15 K (Hartree): -387.081272
Free energy at 298.15 K (Hartree): -387.120614
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -2037.762058947
Atomization energy at 298.15 K (kcal/mol): -2051.909876861
Atomization enthalpy at 298.15 K (kcal/mol): -2063.764776889
Atomization free energy at 298.15 K (kcal/mol): -1894.714479798