Molecule SMILES: CC1C2(C)OCC12C=O
Rotational constants A, B, C (GHz): 2.19043, 1.39611, 1.2418
Dipole moment mu (Debye): 2.9453
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1146.8623
Zero-point vibrational energy (Hartree): 0.156889
Internal energy at 0 K (Hartree): -423.008067
Internal energy at 298.15 K (Hartree): -422.998823
Enthalpy at 298.15 K (Hartree): -422.997879
Free energy at 298.15 K (Hartree): -423.041842
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1850.3828514751
Atomization energy at 298.15 K (kcal/mol): -1861.4690529781
Atomization enthalpy at 298.15 K (kcal/mol): -1872.1379609961
Atomization free energy at 298.15 K (kcal/mol): -1722.066046101