Molecule SMILES: CC1C2C3C(C)C1C23C
Rotational constants A, B, C (GHz): 2.43466, 1.55394, 1.17498
Dipole moment mu (Debye): 0.4771
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1189.8765
Zero-point vibrational energy (Hartree): 0.205512
Internal energy at 0 K (Hartree): -351.115072
Internal energy at 298.15 K (Hartree): -351.105823
Enthalpy at 298.15 K (Hartree): -351.104879
Free energy at 298.15 K (Hartree): -351.148608
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -2190.195917718
Atomization energy at 298.15 K (kcal/mol): -2204.8344476701
Atomization enthalpy at 298.15 K (kcal/mol): -2217.875339708
Atomization free energy at 298.15 K (kcal/mol): -2035.4992614931