Molecule SMILES: CCC1C(C)CC1C
Rotational constants A, B, C (GHz): 2.51454, 1.61996, 1.25849
Dipole moment mu (Debye): 0.1033
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1139.7279
Zero-point vibrational energy (Hartree): 0.22287
Internal energy at 0 K (Hartree): -314.272502
Internal energy at 298.15 K (Hartree): -314.262871
Enthalpy at 298.15 K (Hartree): -314.261927
Free energy at 298.15 K (Hartree): -314.306308
Heat capacity at 298.15 K (cal/mol K): 36.343
Atomization energy at 0 K (kcal/mol): -2192.490090622
Atomization energy at 298.15 K (kcal/mol): -2207.7768373711
Atomization enthalpy at 298.15 K (kcal/mol): -2221.411352923
Atomization free energy at 298.15 K (kcal/mol): -2033.71901846