Molecule SMILES: O=C1CC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.64361, 1.7295, 1.4974
Dipole moment mu (Debye): 3.1522
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 894.2829
Zero-point vibrational energy (Hartree): 0.138578
Internal energy at 0 K (Hartree): -384.668598
Internal energy at 298.15 K (Hartree): -384.662487
Enthalpy at 298.15 K (Hartree): -384.661543
Free energy at 298.15 K (Hartree): -384.698973
Heat capacity at 298.15 K (cal/mol K): 25.912
Atomization energy at 0 K (kcal/mol): -1774.381471431
Atomization energy at 298.15 K (kcal/mol): -1785.6571806521
Atomization enthalpy at 298.15 K (kcal/mol): -1795.14009666
Atomization free energy at 298.15 K (kcal/mol): -1657.5581209011