Molecule SMILES: CCC1C2C3CC2C13O
Rotational constants A, B, C (GHz): 3.12357, 1.25578, 1.05283
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1232.2215
Zero-point vibrational energy (Hartree): 0.182146
Internal energy at 0 K (Hartree): -387.020324
Internal energy at 298.15 K (Hartree): -387.011778
Enthalpy at 298.15 K (Hartree): -387.010834
Free energy at 298.15 K (Hartree): -387.053361
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1994.4074621371
Atomization energy at 298.15 K (kcal/mol): -2007.7093979191
Atomization enthalpy at 298.15 K (kcal/mol): -2019.564297947
Atomization free energy at 298.15 K (kcal/mol): -1852.5126170211