Molecule SMILES: O=CN1CC1CN1CC1
Rotational constants A, B, C (GHz): 3.34149, 0.94238, 0.82322
Dipole moment mu (Debye): 4.5904
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1426.0448
Zero-point vibrational energy (Hartree): 0.158754
Internal energy at 0 K (Hartree): -419.161437
Internal energy at 298.15 K (Hartree): -419.152547
Enthalpy at 298.15 K (Hartree): -419.151603
Free energy at 298.15 K (Hartree): -419.196136
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1785.748796966
Atomization energy at 298.15 K (kcal/mol): -1797.056509146
Atomization enthalpy at 298.15 K (kcal/mol): -1807.725417164
Atomization free energy at 298.15 K (kcal/mol): -1657.6516197421