Molecule SMILES: O=C1OC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.5793, 1.45799, 1.40532
Dipole moment mu (Debye): 4.1936
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 914.7716
Zero-point vibrational energy (Hartree): 0.115193
Internal energy at 0 K (Hartree): -420.629205
Internal energy at 298.15 K (Hartree): -420.623295
Enthalpy at 298.15 K (Hartree): -420.622351
Free energy at 298.15 K (Hartree): -420.65932
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1613.3287765451
Atomization energy at 298.15 K (kcal/mol): -1622.952882078
Atomization enthalpy at 298.15 K (kcal/mol): -1631.249806076
Atomization free energy at 298.15 K (kcal/mol): -1509.457211775