Molecule SMILES: CC1OC11C2C3CC2C13
Rotational constants A, B, C (GHz): 4.53728, 1.19514, 1.11429
Dipole moment mu (Debye): 1.7977
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0994
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1155.3234
Zero-point vibrational energy (Hartree): 0.159084
Internal energy at 0 K (Hartree): -385.794609
Internal energy at 298.15 K (Hartree): -385.787131
Enthalpy at 298.15 K (Hartree): -385.786186
Free energy at 298.15 K (Hartree): -385.826393
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1853.111888116
Atomization energy at 298.15 K (kcal/mol): -1865.306898022
Atomization enthalpy at 298.15 K (kcal/mol): -1875.975178531
Atomization free energy at 298.15 K (kcal/mol): -1723.801735995