Molecule SMILES: OC12CC1N1N=CN=C21
Rotational constants A, B, C (GHz): 4.04491, 1.55202, 1.30092
Dipole moment mu (Debye): 2.7396
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 929.725
Zero-point vibrational energy (Hartree): 0.102989
Internal energy at 0 K (Hartree): -432.805544
Internal energy at 298.15 K (Hartree): -432.799055
Enthalpy at 298.15 K (Hartree): -432.79811
Free energy at 298.15 K (Hartree): -432.83628
Heat capacity at 298.15 K (cal/mol K): 25.524
Atomization energy at 0 K (kcal/mol): -1414.503804913
Atomization energy at 298.15 K (kcal/mol): -1422.8747749731
Atomization enthalpy at 298.15 K (kcal/mol): -1430.578075457
Atomization free energy at 298.15 K (kcal/mol): -1317.0391070331