Molecule SMILES: CCCc1c(non1)C
Rotational constants A, B, C (GHz): 3.05816, 1.0107, 0.81157
Dipole moment mu (Debye): 4.156
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1444.8937
Zero-point vibrational energy (Hartree): 0.158223
Internal energy at 0 K (Hartree): -419.19122
Internal energy at 298.15 K (Hartree): -419.181863
Enthalpy at 298.15 K (Hartree): -419.180918
Free energy at 298.15 K (Hartree): -419.226461
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1804.437897513
Atomization energy at 298.15 K (kcal/mol): -1815.4525629901
Atomization enthalpy at 298.15 K (kcal/mol): -1826.1208434991
Atomization free energy at 298.15 K (kcal/mol): -1676.680830167