Molecule SMILES: CC12COCCC1CO2
Rotational constants A, B, C (GHz): 2.44626, 1.65533, 1.31325
Dipole moment mu (Debye): 2.5457
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1072.6582
Zero-point vibrational energy (Hartree): 0.183935
Internal energy at 0 K (Hartree): -424.217147
Internal energy at 298.15 K (Hartree): -424.208919
Enthalpy at 298.15 K (Hartree): -424.207975
Free energy at 298.15 K (Hartree): -424.249974
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1981.2398132811
Atomization energy at 298.15 K (kcal/mol): -1994.740669416
Atomization enthalpy at 298.15 K (kcal/mol): -2006.595569444
Atomization free energy at 298.15 K (kcal/mol): -1838.957167603