Molecule SMILES: O=C1CC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.74333, 1.83829, 1.58108
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 928.1023
Zero-point vibrational energy (Hartree): 0.162459
Internal energy at 0 K (Hartree): -385.892183
Internal energy at 298.15 K (Hartree): -385.885595
Enthalpy at 298.15 K (Hartree): -385.884651
Free energy at 298.15 K (Hartree): -385.922926
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1914.340451282
Atomization energy at 298.15 K (kcal/mol): -1927.0939441981
Atomization enthalpy at 298.15 K (kcal/mol): -1937.762852216
Atomization free energy at 298.15 K (kcal/mol): -1784.377062292