Molecule SMILES: CC1C(CC1(C)C)(C)C
Rotational constants A, B, C (GHz): 2.10323, 1.31121, 1.18176
Dipole moment mu (Debye): 0.0728
Isotropic polarizability alpha (Bohr^3): 95.46
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1318.2341
Zero-point vibrational energy (Hartree): 0.24955
Internal energy at 0 K (Hartree): -353.569017
Internal energy at 298.15 K (Hartree): -353.557961
Enthalpy at 298.15 K (Hartree): -353.557016
Free energy at 298.15 K (Hartree): -353.603694
Heat capacity at 298.15 K (cal/mol K): 43.359
Atomization energy at 0 K (kcal/mol): -2474.365250895
Atomization energy at 298.15 K (kcal/mol): -2491.4240830601
Atomization enthalpy at 298.15 K (kcal/mol): -2506.836331609
Atomization free energy at 298.15 K (kcal/mol): -2293.6426588951