Molecule SMILES: CC1(O)C2C3CC2C13O
Rotational constants A, B, C (GHz): 2.6628, 1.60104, 1.46572
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1004.7808
Zero-point vibrational energy (Hartree): 0.157675
Internal energy at 0 K (Hartree): -422.953841
Internal energy at 298.15 K (Hartree): -422.945456
Enthalpy at 298.15 K (Hartree): -422.944512
Free energy at 298.15 K (Hartree): -422.985946
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1816.3555484411
Atomization energy at 298.15 K (kcal/mol): -1827.9807801751
Atomization enthalpy at 298.15 K (kcal/mol): -1838.649688193
Atomization free energy at 298.15 K (kcal/mol): -1686.9908030371