Molecule SMILES: CC1C2(C)C3CC2C13C
Rotational constants A, B, C (GHz): 2.12691, 1.92203, 1.22421
Dipole moment mu (Debye): 0.1554
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3602
Electronic spatial extent r2 (Bohr^2): 1138.899
Zero-point vibrational energy (Hartree): 0.204588
Internal energy at 0 K (Hartree): -351.101702
Internal energy at 298.15 K (Hartree): -351.092576
Enthalpy at 298.15 K (Hartree): -351.091632
Free energy at 298.15 K (Hartree): -351.134562
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -2181.806122388
Atomization energy at 298.15 K (kcal/mol): -2196.5218359471
Atomization enthalpy at 298.15 K (kcal/mol): -2209.562727985
Atomization free energy at 298.15 K (kcal/mol): -2026.6852700791