Molecule SMILES: CC12CC3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.47439, 1.94603, 1.4461
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 969.6103
Zero-point vibrational energy (Hartree): 0.160943
Internal energy at 0 K (Hartree): -385.883282
Internal energy at 298.15 K (Hartree): -385.876028
Enthalpy at 298.15 K (Hartree): -385.875084
Free energy at 298.15 K (Hartree): -385.914622
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1908.7549936731
Atomization energy at 298.15 K (kcal/mol): -1921.0905655951
Atomization enthalpy at 298.15 K (kcal/mol): -1931.759473613
Atomization free energy at 298.15 K (kcal/mol): -1779.1662275561