Molecule SMILES: C1C2C3C4C5C4C(C23)C15
Rotational constants A, B, C (GHz): 2.96139, 2.34705, 1.99711
Dipole moment mu (Debye): 0.1068
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 804.2069
Zero-point vibrational energy (Hartree): 0.164562
Internal energy at 0 K (Hartree): -348.734361
Internal energy at 298.15 K (Hartree): -348.728958
Enthalpy at 298.15 K (Hartree): -348.728013
Free energy at 298.15 K (Hartree): -348.763634
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1951.981578647
Atomization energy at 298.15 K (kcal/mol): -1965.4792972371
Atomization enthalpy at 298.15 K (kcal/mol): -1976.147577746
Atomization free energy at 298.15 K (kcal/mol): -1821.3517750991