Molecule SMILES: CC1C2C1C1(C)CC21C
Rotational constants A, B, C (GHz): 2.71938, 1.29218, 1.07641
Dipole moment mu (Debye): 0.2654
Isotropic polarizability alpha (Bohr^3): 90.6
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1277.0358
Zero-point vibrational energy (Hartree): 0.204066
Internal energy at 0 K (Hartree): -351.100923
Internal energy at 298.15 K (Hartree): -351.091414
Enthalpy at 298.15 K (Hartree): -351.09047
Free energy at 298.15 K (Hartree): -351.13428
Heat capacity at 298.15 K (cal/mol K): 37.366
Atomization energy at 0 K (kcal/mol): -2181.3172928771
Atomization energy at 298.15 K (kcal/mol): -2195.7926704891
Atomization enthalpy at 298.15 K (kcal/mol): -2208.833562527
Atomization free energy at 298.15 K (kcal/mol): -2026.508312541