Molecule SMILES: CCCC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 4.71528, 0.78707, 0.7691
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1604.3455
Zero-point vibrational energy (Hartree): 0.205125
Internal energy at 0 K (Hartree): -388.255006
Internal energy at 298.15 K (Hartree): -388.245484
Enthalpy at 298.15 K (Hartree): -388.24454
Free energy at 298.15 K (Hartree): -388.289492
Heat capacity at 298.15 K (cal/mol K): 36.674
Atomization energy at 0 K (kcal/mol): -2141.329909361
Atomization energy at 298.15 K (kcal/mol): -2155.7965018471
Atomization enthalpy at 298.15 K (kcal/mol): -2168.837393885
Atomization free energy at 298.15 K (kcal/mol): -1986.9733630141