Molecule SMILES: N=COC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.47301, 1.04811, 0.98149
Dipole moment mu (Debye): 3.7424
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1223.8121
Zero-point vibrational energy (Hartree): 0.135258
Internal energy at 0 K (Hartree): -417.901366
Internal energy at 298.15 K (Hartree): -417.893512
Enthalpy at 298.15 K (Hartree): -417.892568
Free energy at 298.15 K (Hartree): -417.934368
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1622.894523741
Atomization energy at 298.15 K (kcal/mol): -1633.075229757
Atomization enthalpy at 298.15 K (kcal/mol): -1642.558145765
Atomization free energy at 298.15 K (kcal/mol): -1507.103425516