Molecule SMILES: C1C2CC3CCC2C13
Rotational constants A, B, C (GHz): 3.67864, 2.34326, 2.14117
Dipole moment mu (Debye): 0.1051
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3663
Electronic spatial extent r2 (Bohr^2): 765.3252
Zero-point vibrational energy (Hartree): 0.182465
Internal energy at 0 K (Hartree): -311.875543
Internal energy at 298.15 K (Hartree): -311.869826
Enthalpy at 298.15 K (Hartree): -311.868881
Free energy at 298.15 K (Hartree): -311.904878
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1944.079985319
Atomization energy at 298.15 K (kcal/mol): -1958.268591318
Atomization enthalpy at 298.15 K (kcal/mol): -1969.530495341
Atomization free energy at 298.15 K (kcal/mol): -1809.245243962