Molecule SMILES: CC12C3CCC(C13)C2O
Rotational constants A, B, C (GHz): 2.38918, 1.79543, 1.42266
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1030.3981
Zero-point vibrational energy (Hartree): 0.184096
Internal energy at 0 K (Hartree): -387.081438
Internal energy at 298.15 K (Hartree): -387.073257
Enthalpy at 298.15 K (Hartree): -387.072312
Free energy at 298.15 K (Hartree): -387.113549
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -2032.7570471631
Atomization energy at 298.15 K (kcal/mol): -2046.2880237301
Atomization enthalpy at 298.15 K (kcal/mol): -2058.142296249
Atomization free energy at 298.15 K (kcal/mol): -1890.2811287131