Molecule SMILES: O=C1NCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.6572, 1.32439, 1.01666
Dipole moment mu (Debye): 4.5493
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1149.0914
Zero-point vibrational energy (Hartree): 0.150593
Internal energy at 0 K (Hartree): -401.982298
Internal energy at 298.15 K (Hartree): -401.974888
Enthalpy at 298.15 K (Hartree): -401.973944
Free energy at 298.15 K (Hartree): -402.014104
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1822.284253473
Atomization energy at 298.15 K (kcal/mol): -1833.6327537381
Atomization enthalpy at 298.15 K (kcal/mol): -1843.708665751
Atomization free energy at 298.15 K (kcal/mol): -1699.365280517