Molecule SMILES: CC12CC1(C)COCC2
Rotational constants A, B, C (GHz): 2.24307, 1.69981, 1.20159
Dipole moment mu (Debye): 1.333
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1149.2107
Zero-point vibrational energy (Hartree): 0.206576
Internal energy at 0 K (Hartree): -388.293827
Internal energy at 298.15 K (Hartree): -388.284835
Enthalpy at 298.15 K (Hartree): -388.28389
Free energy at 298.15 K (Hartree): -388.326789
Heat capacity at 298.15 K (cal/mol K): 35.666
Atomization energy at 0 K (kcal/mol): -2165.6904362501
Atomization energy at 298.15 K (kcal/mol): -2180.4896085061
Atomization enthalpy at 298.15 K (kcal/mol): -2193.529873035
Atomization free energy at 298.15 K (kcal/mol): -2010.3775661871