Molecule SMILES: CC12CC1C1OC1C2O
Rotational constants A, B, C (GHz): 2.44466, 1.84009, 1.36482
Dipole moment mu (Debye): 2.0361
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1000.9962
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -423.000194
Internal energy at 298.15 K (Hartree): -422.992211
Enthalpy at 298.15 K (Hartree): -422.991267
Free energy at 298.15 K (Hartree): -423.032248
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1845.4424731181
Atomization energy at 298.15 K (kcal/mol): -1857.3199634701
Atomization enthalpy at 298.15 K (kcal/mol): -1867.988871488
Atomization free energy at 298.15 K (kcal/mol): -1716.045724755