Molecule SMILES: CC12CCC3C(CO1)C23
Rotational constants A, B, C (GHz): 2.41551, 1.95586, 1.5795
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 973.9879
Zero-point vibrational energy (Hartree): 0.185022
Internal energy at 0 K (Hartree): -387.103647
Internal energy at 298.15 K (Hartree): -387.096135
Enthalpy at 298.15 K (Hartree): -387.095191
Free energy at 298.15 K (Hartree): -387.135233
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -2046.6933945441
Atomization energy at 298.15 K (kcal/mol): -2060.6441746321
Atomization enthalpy at 298.15 K (kcal/mol): -2072.49907466
Atomization free energy at 298.15 K (kcal/mol): -1903.8880338691