Molecule SMILES: CC1(C)C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.26091, 1.79691, 1.40476
Dipole moment mu (Debye): 4.0372
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1018.8408
Zero-point vibrational energy (Hartree): 0.158922
Internal energy at 0 K (Hartree): -423.064867
Internal energy at 298.15 K (Hartree): -423.056502
Enthalpy at 298.15 K (Hartree): -423.055558
Free energy at 298.15 K (Hartree): -423.097366
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1886.0253626751
Atomization energy at 298.15 K (kcal/mol): -1897.6631445891
Atomization enthalpy at 298.15 K (kcal/mol): -1908.3320526071
Atomization free energy at 298.15 K (kcal/mol): -1756.9078558171