Molecule SMILES: O=C1CC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.49635, 1.89784, 1.29981
Dipole moment mu (Debye): 2.2574
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 991.1256
Zero-point vibrational energy (Hartree): 0.14927
Internal energy at 0 K (Hartree): -401.924538
Internal energy at 298.15 K (Hartree): -401.917288
Enthalpy at 298.15 K (Hartree): -401.916344
Free energy at 298.15 K (Hartree): -401.956492
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1786.0393336331
Atomization energy at 298.15 K (kcal/mol): -1797.488235338
Atomization enthalpy at 298.15 K (kcal/mol): -1807.564147351
Atomization free energy at 298.15 K (kcal/mol): -1663.2132320091