Molecule SMILES: CC1C2C3(C)OC2(C)C13
Rotational constants A, B, C (GHz): 2.36238, 1.74063, 1.16565
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1138.9513
Zero-point vibrational energy (Hartree): 0.180032
Internal energy at 0 K (Hartree): -387.021137
Internal energy at 298.15 K (Hartree): -387.0121
Enthalpy at 298.15 K (Hartree): -387.011156
Free energy at 298.15 K (Hartree): -387.054115
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1994.9176269541
Atomization energy at 298.15 K (kcal/mol): -2007.911455817
Atomization enthalpy at 298.15 K (kcal/mol): -2019.766355845
Atomization free energy at 298.15 K (kcal/mol): -1852.9857588071