Molecule SMILES: CCC1(C)CC1(C)CO
Rotational constants A, B, C (GHz): 2.94609, 0.98856, 0.86505
Dipole moment mu (Debye): 1.3495
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1488.7679
Zero-point vibrational energy (Hartree): 0.226095
Internal energy at 0 K (Hartree): -389.48145
Internal energy at 298.15 K (Hartree): -389.469974
Enthalpy at 298.15 K (Hartree): -389.46903
Free energy at 298.15 K (Hartree): -389.517816
Heat capacity at 298.15 K (cal/mol K): 42.351
Atomization energy at 0 K (kcal/mol): -2283.0829374431
Atomization energy at 298.15 K (kcal/mol): -2298.1004828311
Atomization enthalpy at 298.15 K (kcal/mol): -2312.327366879
Atomization free energy at 298.15 K (kcal/mol): -2116.5351462441