Molecule SMILES: CC1C(C=O)C11COC1
Rotational constants A, B, C (GHz): 2.36451, 1.20435, 0.98442
Dipole moment mu (Debye): 2.8908
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1267.7231
Zero-point vibrational energy (Hartree): 0.157561
Internal energy at 0 K (Hartree): -422.996923
Internal energy at 298.15 K (Hartree): -422.987808
Enthalpy at 298.15 K (Hartree): -422.986864
Free energy at 298.15 K (Hartree): -423.031268
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1843.3898911791
Atomization energy at 298.15 K (kcal/mol): -1854.557041343
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2259493611
Atomization free energy at 298.15 K (kcal/mol): -1715.430765935