Molecule SMILES: CC(C)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.54273, 1.58709, 1.18639
Dipole moment mu (Debye): 0.1405
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1169.9625
Zero-point vibrational energy (Hartree): 0.221631
Internal energy at 0 K (Hartree): -314.271967
Internal energy at 298.15 K (Hartree): -314.261684
Enthalpy at 298.15 K (Hartree): -314.260739
Free energy at 298.15 K (Hartree): -314.306613
Heat capacity at 298.15 K (cal/mol K): 38.011
Atomization energy at 0 K (kcal/mol): -2192.154373307
Atomization energy at 298.15 K (kcal/mol): -2207.0319841881
Atomization enthalpy at 298.15 K (kcal/mol): -2220.665872231
Atomization free energy at 298.15 K (kcal/mol): -2033.9104087051