Molecule SMILES: O=C1C2OC3C=CC2C13
Rotational constants A, B, C (GHz): 4.01481, 1.63338, 1.5367
Dipole moment mu (Debye): 3.0775
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 865.5829
Zero-point vibrational energy (Hartree): 0.114624
Internal energy at 0 K (Hartree): -420.60643
Internal energy at 298.15 K (Hartree): -420.600406
Enthalpy at 298.15 K (Hartree): -420.599461
Free energy at 298.15 K (Hartree): -420.636631
Heat capacity at 298.15 K (cal/mol K): 25.114
Atomization energy at 0 K (kcal/mol): -1599.03725907
Atomization energy at 298.15 K (kcal/mol): -1608.589828577
Atomization enthalpy at 298.15 K (kcal/mol): -1616.886125066
Atomization free energy at 298.15 K (kcal/mol): -1495.219660074