Molecule SMILES: OC1CN=C2NCC12
Rotational constants A, B, C (GHz): 3.46727, 2.24289, 1.68188
Dipole moment mu (Debye): 1.6752
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 789.5722
Zero-point vibrational energy (Hartree): 0.133042
Internal energy at 0 K (Hartree): -379.891127
Internal energy at 298.15 K (Hartree): -379.884495
Enthalpy at 298.15 K (Hartree): -379.88355
Free energy at 298.15 K (Hartree): -379.921683
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1520.317510038
Atomization energy at 298.15 K (kcal/mol): -1530.375851799
Atomization enthalpy at 298.15 K (kcal/mol): -1539.265771802
Atomization free energy at 298.15 K (kcal/mol): -1412.118643204