Molecule SMILES: CC12CC3C4C1C4C23O
Rotational constants A, B, C (GHz): 2.28534, 2.05055, 1.75574
Dipole moment mu (Debye): 1.1107
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 917.2721
Zero-point vibrational energy (Hartree): 0.159023
Internal energy at 0 K (Hartree): -385.820566
Internal energy at 298.15 K (Hartree): -385.812969
Enthalpy at 298.15 K (Hartree): -385.812024
Free energy at 298.15 K (Hartree): -385.851954
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1869.400139229
Atomization energy at 298.15 K (kcal/mol): -1881.5204755641
Atomization enthalpy at 298.15 K (kcal/mol): -1892.188756073
Atomization free energy at 298.15 K (kcal/mol): -1739.8414935441