Molecule SMILES: CC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.79459, 2.15854, 1.78296
Dipole moment mu (Debye): 0.1776
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 833.4919
Zero-point vibrational energy (Hartree): 0.178897
Internal energy at 0 K (Hartree): -311.8377
Internal energy at 298.15 K (Hartree): -311.830941
Enthalpy at 298.15 K (Hartree): -311.829997
Free energy at 298.15 K (Hartree): -311.867967
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1920.333162232
Atomization energy at 298.15 K (kcal/mol): -1933.8679038531
Atomization enthalpy at 298.15 K (kcal/mol): -1945.130435385
Atomization free energy at 298.15 K (kcal/mol): -1786.0832592631