Molecule SMILES: CCC1(CC1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.56767, 1.23808, 1.09747
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3487
Electronic spatial extent r2 (Bohr^2): 1270.4579
Zero-point vibrational energy (Hartree): 0.203878
Internal energy at 0 K (Hartree): -388.266133
Internal energy at 298.15 K (Hartree): -388.256171
Enthalpy at 298.15 K (Hartree): -388.255227
Free energy at 298.15 K (Hartree): -388.300964
Heat capacity at 298.15 K (cal/mol K): 37.907
Atomization energy at 0 K (kcal/mol): -2148.3122020041
Atomization energy at 298.15 K (kcal/mol): -2162.5026905301
Atomization enthalpy at 298.15 K (kcal/mol): -2175.543582568
Atomization free energy at 298.15 K (kcal/mol): -1994.1721462621