Molecule SMILES: O=CC1=NCCN1
Rotational constants A, B, C (GHz): 7.02069, 2.01523, 1.6061
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 730.5308
Zero-point vibrational energy (Hartree): 0.103507
Internal energy at 0 K (Hartree): -340.655601
Internal energy at 298.15 K (Hartree): -340.649369
Enthalpy at 298.15 K (Hartree): -340.648424
Free energy at 298.15 K (Hartree): -340.685833
Heat capacity at 298.15 K (cal/mol K): 22.152
Atomization energy at 0 K (kcal/mol): -1276.713496166
Atomization energy at 298.15 K (kcal/mol): -1284.356555786
Atomization enthalpy at 298.15 K (kcal/mol): -1291.468115283
Atomization free energy at 298.15 K (kcal/mol): -1190.809396593