Molecule SMILES: O=C1C2CC3CCC2C13
Rotational constants A, B, C (GHz): 3.57191, 1.51445, 1.45139
Dipole moment mu (Debye): 3.2266
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 970.499
Zero-point vibrational energy (Hartree): 0.163413
Internal energy at 0 K (Hartree): -385.91087
Internal energy at 298.15 K (Hartree): -385.904349
Enthalpy at 298.15 K (Hartree): -385.903405
Free energy at 298.15 K (Hartree): -385.941535
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1926.066711965
Atomization energy at 298.15 K (kcal/mol): -1938.8622479841
Atomization enthalpy at 298.15 K (kcal/mol): -1949.531156002
Atomization free energy at 298.15 K (kcal/mol): -1796.054377273