Molecule SMILES: O=C1CC2C3CCC2C13
Rotational constants A, B, C (GHz): 3.84768, 1.39389, 1.32283
Dipole moment mu (Debye): 3.2927
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1023.3781
Zero-point vibrational energy (Hartree): 0.162946
Internal energy at 0 K (Hartree): -385.916608
Internal energy at 298.15 K (Hartree): -385.910008
Enthalpy at 298.15 K (Hartree): -385.909064
Free energy at 298.15 K (Hartree): -385.947411
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1929.667358607
Atomization energy at 298.15 K (kcal/mol): -1942.4133214151
Atomization enthalpy at 298.15 K (kcal/mol): -1953.082229433
Atomization free energy at 298.15 K (kcal/mol): -1799.7416201571