Molecule SMILES: c1c2c(on1)CCC2
Rotational constants A, B, C (GHz): 4.72852, 2.00128, 1.44976
Dipole moment mu (Debye): 3.5441
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 827.7506
Zero-point vibrational energy (Hartree): 0.122199
Internal energy at 0 K (Hartree): -362.665741
Internal energy at 298.15 K (Hartree): -362.659688
Enthalpy at 298.15 K (Hartree): -362.658744
Free energy at 298.15 K (Hartree): -362.696014
Heat capacity at 298.15 K (cal/mol K): 23.287
Atomization energy at 0 K (kcal/mol): -1527.8325578221
Atomization energy at 298.15 K (kcal/mol): -1537.3663020591
Atomization enthalpy at 298.15 K (kcal/mol): -1545.663853566
Atomization free energy at 298.15 K (kcal/mol): -1426.4496937461