Molecule SMILES: OC12C3C1C1C3C21C=O
Rotational constants A, B, C (GHz): 3.1293, 1.58693, 1.2403
Dipole moment mu (Debye): 4.3561
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 981.1471
Zero-point vibrational energy (Hartree): 0.109793
Internal energy at 0 K (Hartree): -420.514744
Internal energy at 298.15 K (Hartree): -420.506823
Enthalpy at 298.15 K (Hartree): -420.505879
Free energy at 298.15 K (Hartree): -420.547987
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1541.5034688961
Atomization energy at 298.15 K (kcal/mol): -1549.8656538301
Atomization enthalpy at 298.15 K (kcal/mol): -1558.162577828
Atomization free energy at 298.15 K (kcal/mol): -1439.594752278