Molecule SMILES: CC1CC2OC3C2C13C
Rotational constants A, B, C (GHz): 2.20949, 2.01803, 1.475
Dipole moment mu (Debye): 1.7154
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1009.0843
Zero-point vibrational energy (Hartree): 0.18328
Internal energy at 0 K (Hartree): -387.067085
Internal energy at 298.15 K (Hartree): -387.059066
Enthalpy at 298.15 K (Hartree): -387.058122
Free energy at 298.15 K (Hartree): -387.098992
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -2023.7504104861
Atomization energy at 298.15 K (kcal/mol): -2037.383043511
Atomization enthalpy at 298.15 K (kcal/mol): -2049.237943539
Atomization free energy at 298.15 K (kcal/mol): -1881.1464802001