Molecule SMILES: O=C1NC=CCN2CC12
Rotational constants A, B, C (GHz): 2.28453, 2.04811, 1.1834
Dipole moment mu (Debye): 2.5185
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1016.0528
Zero-point vibrational energy (Hartree): 0.138588
Internal energy at 0 K (Hartree): -418.008993
Internal energy at 298.15 K (Hartree): -418.001669
Enthalpy at 298.15 K (Hartree): -418.000725
Free energy at 298.15 K (Hartree): -418.040753
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1690.431434884
Atomization energy at 298.15 K (kcal/mol): -1700.94472067
Atomization enthalpy at 298.15 K (kcal/mol): -1710.427636678
Atomization free energy at 298.15 K (kcal/mol): -1573.8609704811