Molecule SMILES: C1N2CC3=CCCCC123
Rotational constants A, B, C (GHz): 3.12832, 1.6164, 1.19836
Dipole moment mu (Debye): 1.4743
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1070.6564
Zero-point vibrational energy (Hartree): 0.173945
Internal energy at 0 K (Hartree): -365.981469
Internal energy at 298.15 K (Hartree): -365.974226
Enthalpy at 298.15 K (Hartree): -365.973282
Free energy at 298.15 K (Hartree): -366.012753
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1958.097281361
Atomization energy at 298.15 K (kcal/mol): -1971.328308626
Atomization enthalpy at 298.15 K (kcal/mol): -1982.590212649
Atomization free energy at 298.15 K (kcal/mol): -1821.735810607