Molecule SMILES: O=CC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 3.81863, 1.41675, 1.23075
Dipole moment mu (Debye): 2.0162
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1008.0911
Zero-point vibrational energy (Hartree): 0.136257
Internal energy at 0 K (Hartree): -421.784496
Internal energy at 298.15 K (Hartree): -421.777448
Enthalpy at 298.15 K (Hartree): -421.776504
Free energy at 298.15 K (Hartree): -421.816115
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1710.43265675
Atomization energy at 298.15 K (kcal/mol): -1721.1197625291
Atomization enthalpy at 298.15 K (kcal/mol): -1730.602678537
Atomization free energy at 298.15 K (kcal/mol): -1594.133903744