Molecule SMILES: CC1C=CC23CCC12O3
Rotational constants A, B, C (GHz): 2.67046, 1.81481, 1.41991
Dipole moment mu (Debye): 2.0743
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 990.6616
Zero-point vibrational energy (Hartree): 0.159828
Internal energy at 0 K (Hartree): -385.849055
Internal energy at 298.15 K (Hartree): -385.84152
Enthalpy at 298.15 K (Hartree): -385.840576
Free energy at 298.15 K (Hartree): -385.880575
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1887.2772431301
Atomization energy at 298.15 K (kcal/mol): -1899.4364850231
Atomization enthalpy at 298.15 K (kcal/mol): -1910.105393041
Atomization free energy at 298.15 K (kcal/mol): -1757.8014286331