Molecule SMILES: CC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.74271, 2.92135, 2.50464
Dipole moment mu (Debye): 0.2996
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 632.1206
Zero-point vibrational energy (Hartree): 0.149594
Internal energy at 0 K (Hartree): -272.538255
Internal energy at 298.15 K (Hartree): -272.532309
Enthalpy at 298.15 K (Hartree): -272.531365
Free energy at 298.15 K (Hartree): -272.567413
Heat capacity at 298.15 K (cal/mol K): 24.402
Atomization energy at 0 K (kcal/mol): -1636.619400589
Atomization energy at 298.15 K (kcal/mol): -1647.998021286
Atomization enthalpy at 298.15 K (kcal/mol): -1657.482192312
Atomization free energy at 298.15 K (kcal/mol): -1524.171670316