Molecule SMILES: CCC1CC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.75275, 1.14357, 0.96788
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1363.3973
Zero-point vibrational energy (Hartree): 0.204685
Internal energy at 0 K (Hartree): -388.268307
Internal energy at 298.15 K (Hartree): -388.258406
Enthalpy at 298.15 K (Hartree): -388.257462
Free energy at 298.15 K (Hartree): -388.302583
Heat capacity at 298.15 K (cal/mol K): 37.751
Atomization energy at 0 K (kcal/mol): -2149.6764065701
Atomization energy at 298.15 K (kcal/mol): -2163.9051731451
Atomization enthalpy at 298.15 K (kcal/mol): -2176.946065183
Atomization free energy at 298.15 K (kcal/mol): -1995.1880833331