Molecule SMILES: CC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.22185, 2.20217, 2.05702
Dipole moment mu (Debye): 1.8233
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 790.9168
Zero-point vibrational energy (Hartree): 0.155444
Internal energy at 0 K (Hartree): -347.778944
Internal energy at 298.15 K (Hartree): -347.772233
Enthalpy at 298.15 K (Hartree): -347.771289
Free energy at 298.15 K (Hartree): -347.809421
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1747.1300105791
Atomization energy at 298.15 K (kcal/mol): -1758.9171396351
Atomization enthalpy at 298.15 K (kcal/mol): -1768.993679157
Atomization free energy at 298.15 K (kcal/mol): -1626.1268226