Molecule SMILES: CC(=O)C1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.50303, 1.55792, 1.17899
Dipole moment mu (Debye): 2.6001
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1143.5541
Zero-point vibrational energy (Hartree): 0.181344
Internal energy at 0 K (Hartree): -387.083301
Internal energy at 298.15 K (Hartree): -387.074171
Enthalpy at 298.15 K (Hartree): -387.073227
Free energy at 298.15 K (Hartree): -387.11786
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -2033.9260964301
Atomization energy at 298.15 K (kcal/mol): -2046.861566956
Atomization enthalpy at 298.15 K (kcal/mol): -2058.716466984
Atomization free energy at 298.15 K (kcal/mol): -1892.986320012