Molecule SMILES: CC12C(CO)C1C1OC21
Rotational constants A, B, C (GHz): 2.42252, 1.41972, 1.08936
Dipole moment mu (Debye): 2.8345
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1169.3668
Zero-point vibrational energy (Hartree): 0.157379
Internal energy at 0 K (Hartree): -422.934227
Internal energy at 298.15 K (Hartree): -422.925482
Enthalpy at 298.15 K (Hartree): -422.924538
Free energy at 298.15 K (Hartree): -422.967802
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1804.0475869151
Atomization energy at 298.15 K (kcal/mol): -1815.446915409
Atomization enthalpy at 298.15 K (kcal/mol): -1826.115823427
Atomization free energy at 298.15 K (kcal/mol): -1675.605279741