Molecule SMILES: O=C1OC2C3CC1C23
Rotational constants A, B, C (GHz): 4.37724, 2.28664, 1.90134
Dipole moment mu (Debye): 4.3867
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 704.5152
Zero-point vibrational energy (Hartree): 0.109737
Internal energy at 0 K (Hartree): -382.545167
Internal energy at 298.15 K (Hartree): -382.539703
Enthalpy at 298.15 K (Hartree): -382.538759
Free energy at 298.15 K (Hartree): -382.574615
Heat capacity at 298.15 K (cal/mol K): 22.136
Atomization energy at 0 K (kcal/mol): -1464.442226151
Atomization energy at 298.15 K (kcal/mol): -1473.457020445
Atomization enthalpy at 298.15 K (kcal/mol): -1481.161575947
Atomization free energy at 298.15 K (kcal/mol): -1369.279231283