Molecule SMILES: OC12CCC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.54317, 2.28727, 1.57012
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 897.3195
Zero-point vibrational energy (Hartree): 0.161629
Internal energy at 0 K (Hartree): -385.849415
Internal energy at 298.15 K (Hartree): -385.842682
Enthalpy at 298.15 K (Hartree): -385.841737
Free energy at 298.15 K (Hartree): -385.879998
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1887.5031463701
Atomization energy at 298.15 K (kcal/mol): -1900.1656504811
Atomization enthalpy at 298.15 K (kcal/mol): -1910.83393099
Atomization free energy at 298.15 K (kcal/mol): -1757.4393559401