Molecule SMILES: O=CC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.34514, 1.78525, 1.65185
Dipole moment mu (Debye): 3.5291
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 782.2003
Zero-point vibrational energy (Hartree): 0.10664
Internal energy at 0 K (Hartree): -345.301824
Internal energy at 298.15 K (Hartree): -345.295736
Enthalpy at 298.15 K (Hartree): -345.294791
Free energy at 298.15 K (Hartree): -345.332109
Heat capacity at 298.15 K (cal/mol K): 23.667
Atomization energy at 0 K (kcal/mol): -1448.418156327
Atomization energy at 298.15 K (kcal/mol): -1457.042012514
Atomization enthalpy at 298.15 K (kcal/mol): -1464.745940507
Atomization free energy at 298.15 K (kcal/mol): -1354.036410164