Molecule SMILES: C1CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.77018, 2.04947, 2.02302
Dipole moment mu (Debye): 0.3087
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 758.3029
Zero-point vibrational energy (Hartree): 0.157633
Internal energy at 0 K (Hartree): -310.650406
Internal energy at 298.15 K (Hartree): -310.644764
Enthalpy at 298.15 K (Hartree): -310.64382
Free energy at 298.15 K (Hartree): -310.679653
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1803.1471115
Atomization energy at 298.15 K (kcal/mol): -1815.6056751861
Atomization enthalpy at 298.15 K (kcal/mol): -1825.682214708
Atomization free energy at 298.15 K (kcal/mol): -1681.628111123