Molecule SMILES: CC12C3C1C1C3C21O
Rotational constants A, B, C (GHz): 3.12943, 2.58553, 1.81121
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 770.6723
Zero-point vibrational energy (Hartree): 0.12914
Internal energy at 0 K (Hartree): -346.490227
Internal energy at 298.15 K (Hartree): -346.483309
Enthalpy at 298.15 K (Hartree): -346.482364
Free energy at 298.15 K (Hartree): -346.520762
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1566.3001145401
Atomization energy at 298.15 K (kcal/mol): -1576.1802437451
Atomization enthalpy at 298.15 K (kcal/mol): -1585.070163748
Atomization free energy at 298.15 K (kcal/mol): -1458.704283855