Molecule SMILES: CC1C2(C)C3CC2C13O
Rotational constants A, B, C (GHz): 2.13615, 1.96726, 1.24162
Dipole moment mu (Debye): 1.471
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1087.7842
Zero-point vibrational energy (Hartree): 0.181202
Internal energy at 0 K (Hartree): -387.028078
Internal energy at 298.15 K (Hartree): -387.019241
Enthalpy at 298.15 K (Hartree): -387.018297
Free energy at 298.15 K (Hartree): -387.060688
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1999.2731669231
Atomization energy at 298.15 K (kcal/mol): -2012.3924975861
Atomization enthalpy at 298.15 K (kcal/mol): -2024.247397614
Atomization free energy at 298.15 K (kcal/mol): -1857.1103754641