Molecule SMILES: OC12C3C1C1C2C3C1=O
Rotational constants A, B, C (GHz): 5.00969, 1.33233, 1.29639
Dipole moment mu (Debye): 3.1643
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 957.2759
Zero-point vibrational energy (Hartree): 0.113008
Internal energy at 0 K (Hartree): -420.557536
Internal energy at 298.15 K (Hartree): -420.551001
Enthalpy at 298.15 K (Hartree): -420.550057
Free energy at 298.15 K (Hartree): -420.588224
Heat capacity at 298.15 K (cal/mol K): 26.79
Atomization energy at 0 K (kcal/mol): -1568.3558340241
Atomization energy at 298.15 K (kcal/mol): -1577.5877464321
Atomization enthalpy at 298.15 K (kcal/mol): -1585.88467043
Atomization free energy at 298.15 K (kcal/mol): -1464.8438319111