Molecule SMILES: CC1(O)C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.85224, 1.72129, 1.2553
Dipole moment mu (Debye): 2.5546
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1027.4123
Zero-point vibrational energy (Hartree): 0.158153
Internal energy at 0 K (Hartree): -422.957745
Internal energy at 298.15 K (Hartree): -422.949738
Enthalpy at 298.15 K (Hartree): -422.948794
Free energy at 298.15 K (Hartree): -422.989437
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1818.8053435771
Atomization energy at 298.15 K (kcal/mol): -1830.6677737131
Atomization enthalpy at 298.15 K (kcal/mol): -1841.336681731
Atomization free energy at 298.15 K (kcal/mol): -1689.181436956