Molecule SMILES: CC1CC23CC=CC12O3
Rotational constants A, B, C (GHz): 2.85003, 1.65838, 1.42693
Dipole moment mu (Debye): 2.0373
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1003.2468
Zero-point vibrational energy (Hartree): 0.159728
Internal energy at 0 K (Hartree): -385.850745
Internal energy at 298.15 K (Hartree): -385.843227
Enthalpy at 298.15 K (Hartree): -385.842283
Free energy at 298.15 K (Hartree): -385.882288
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1888.3377333401
Atomization energy at 298.15 K (kcal/mol): -1900.5076428861
Atomization enthalpy at 298.15 K (kcal/mol): -1911.176550904
Atomization free energy at 298.15 K (kcal/mol): -1758.8763515501