Molecule SMILES: O=CC1=NCC2CCN12
Rotational constants A, B, C (GHz): 2.89237, 1.61053, 1.13369
Dipole moment mu (Debye): 3.1621
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1057.7569
Zero-point vibrational energy (Hartree): 0.137797
Internal energy at 0 K (Hartree): -418.005359
Internal energy at 298.15 K (Hartree): -417.997841
Enthalpy at 298.15 K (Hartree): -417.996897
Free energy at 298.15 K (Hartree): -418.037743
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1688.151067178
Atomization energy at 298.15 K (kcal/mol): -1698.542616218
Atomization enthalpy at 298.15 K (kcal/mol): -1708.025532226
Atomization free energy at 298.15 K (kcal/mol): -1571.972168391