Molecule SMILES: CC12C3C1C1C3C(O)C21
Rotational constants A, B, C (GHz): 2.59761, 1.95468, 1.49025
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 949.3233
Zero-point vibrational energy (Hartree): 0.160064
Internal energy at 0 K (Hartree): -385.819779
Internal energy at 298.15 K (Hartree): -385.812447
Enthalpy at 298.15 K (Hartree): -385.811503
Free energy at 298.15 K (Hartree): -385.851068
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1868.906289646
Atomization energy at 298.15 K (kcal/mol): -1881.1929158661
Atomization enthalpy at 298.15 K (kcal/mol): -1891.861823884
Atomization free energy at 298.15 K (kcal/mol): -1739.2855205701