Molecule SMILES: CCC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.49146, 1.29846, 1.17473
Dipole moment mu (Debye): 0.1933
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1179.373
Zero-point vibrational energy (Hartree): 0.207376
Internal energy at 0 K (Hartree): -351.125604
Internal energy at 298.15 K (Hartree): -351.11748
Enthalpy at 298.15 K (Hartree): -351.116536
Free energy at 298.15 K (Hartree): -351.158004
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -2196.8048425061
Atomization energy at 298.15 K (kcal/mol): -2212.1493200831
Atomization enthalpy at 298.15 K (kcal/mol): -2225.190212121
Atomization free energy at 298.15 K (kcal/mol): -2041.3953360571