Molecule SMILES: CCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.81549, 1.68896, 1.60122
Dipole moment mu (Debye): 0.199
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 883.5114
Zero-point vibrational energy (Hartree): 0.153494
Internal energy at 0 K (Hartree): -310.560841
Internal energy at 298.15 K (Hartree): -310.553848
Enthalpy at 298.15 K (Hartree): -310.552904
Free energy at 298.15 K (Hartree): -310.591961
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1746.944267915
Atomization energy at 298.15 K (kcal/mol): -1758.5550669421
Atomization enthalpy at 298.15 K (kcal/mol): -1768.631606464
Atomization free energy at 298.15 K (kcal/mol): -1626.6005918951