Molecule SMILES: CC12C3CC(C13)C21CO1
Rotational constants A, B, C (GHz): 2.51428, 1.92633, 1.38577
Dipole moment mu (Debye): 1.7081
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 990.9121
Zero-point vibrational energy (Hartree): 0.159144
Internal energy at 0 K (Hartree): -385.818038
Internal energy at 298.15 K (Hartree): -385.810413
Enthalpy at 298.15 K (Hartree): -385.809468
Free energy at 298.15 K (Hartree): -385.849687
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1867.8137964771
Atomization energy at 298.15 K (kcal/mol): -1879.9165625601
Atomization enthalpy at 298.15 K (kcal/mol): -1890.584843069
Atomization free energy at 298.15 K (kcal/mol): -1738.4189306411