Molecule SMILES: CC(=O)C1C2C3CC3C12
Rotational constants A, B, C (GHz): 2.92344, 1.35309, 1.32992
Dipole moment mu (Debye): 2.88
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1076.4821
Zero-point vibrational energy (Hartree): 0.15787
Internal energy at 0 K (Hartree): -385.827258
Internal energy at 298.15 K (Hartree): -385.818941
Enthalpy at 298.15 K (Hartree): -385.817996
Free energy at 298.15 K (Hartree): -385.860452
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1873.599429457
Atomization energy at 298.15 K (kcal/mol): -1885.267959312
Atomization enthalpy at 298.15 K (kcal/mol): -1895.936239821
Atomization free energy at 298.15 K (kcal/mol): -1745.174065026