Molecule SMILES: CC12C3C4C3(O)C1C24O
Rotational constants A, B, C (GHz): 2.83775, 1.55884, 1.25874
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1031.1599
Zero-point vibrational energy (Hartree): 0.133171
Internal energy at 0 K (Hartree): -421.708972
Internal energy at 298.15 K (Hartree): -421.700766
Enthalpy at 298.15 K (Hartree): -421.699822
Free energy at 298.15 K (Hartree): -421.741005
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1663.0406670341
Atomization energy at 298.15 K (kcal/mol): -1673.0011173911
Atomization enthalpy at 298.15 K (kcal/mol): -1682.484033399
Atomization free energy at 298.15 K (kcal/mol): -1547.001702754