Molecule SMILES: CC1(C)C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.41485, 1.68526, 1.27588
Dipole moment mu (Debye): 1.1106
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1088.6641
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -387.007079
Internal energy at 298.15 K (Hartree): -386.998056
Enthalpy at 298.15 K (Hartree): -386.997111
Free energy at 298.15 K (Hartree): -387.039916
Heat capacity at 298.15 K (cal/mol K): 36.032
Atomization energy at 0 K (kcal/mol): -1986.096105432
Atomization energy at 298.15 K (kcal/mol): -1999.0987194211
Atomization enthalpy at 298.15 K (kcal/mol): -2010.95299194
Atomization free energy at 298.15 K (kcal/mol): -1844.0757585161