Molecule SMILES: CC1C2C3OC1(C)C23O
Rotational constants A, B, C (GHz): 2.43658, 1.65581, 1.3942
Dipole moment mu (Debye): 0.9072
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1034.4454
Zero-point vibrational energy (Hartree): 0.157293
Internal energy at 0 K (Hartree): -422.964273
Internal energy at 298.15 K (Hartree): -422.955643
Enthalpy at 298.15 K (Hartree): -422.954699
Free energy at 298.15 K (Hartree): -422.996867
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1822.9017223291
Atomization energy at 298.15 K (kcal/mol): -1834.373214358
Atomization enthalpy at 298.15 K (kcal/mol): -1845.042122376
Atomization free energy at 298.15 K (kcal/mol): -1693.843828826