Molecule SMILES: CC1CC2C3OC2C13O
Rotational constants A, B, C (GHz): 2.69542, 1.83071, 1.32983
Dipole moment mu (Debye): 3.1436
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 995.9547
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -422.967567
Internal energy at 298.15 K (Hartree): -422.959758
Enthalpy at 298.15 K (Hartree): -422.958813
Free energy at 298.15 K (Hartree): -422.999432
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1824.968736975
Atomization energy at 298.15 K (kcal/mol): -1836.9554138931
Atomization enthalpy at 298.15 K (kcal/mol): -1847.6236944021
Atomization free energy at 298.15 K (kcal/mol): -1695.4533894111