Molecule SMILES: O=C1OC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.72877, 1.54657, 1.41623
Dipole moment mu (Debye): 4.3421
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 940.0459
Zero-point vibrational energy (Hartree): 0.13941
Internal energy at 0 K (Hartree): -421.839207
Internal energy at 298.15 K (Hartree): -421.832982
Enthalpy at 298.15 K (Hartree): -421.832038
Free energy at 298.15 K (Hartree): -421.869757
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1744.764301649
Atomization energy at 298.15 K (kcal/mol): -1755.967847335
Atomization enthalpy at 298.15 K (kcal/mol): -1765.450763343
Atomization free energy at 298.15 K (kcal/mol): -1627.794741522