Molecule SMILES: O=C1C2CN3CC3C1N2
Rotational constants A, B, C (GHz): 2.68006, 1.80046, 1.63177
Dipole moment mu (Debye): 0.8062
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 901.697
Zero-point vibrational energy (Hartree): 0.138808
Internal energy at 0 K (Hartree): -417.963381
Internal energy at 298.15 K (Hartree): -417.95667
Enthalpy at 298.15 K (Hartree): -417.955725
Free energy at 298.15 K (Hartree): -417.99428
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1661.8094943761
Atomization energy at 298.15 K (kcal/mol): -1672.707443179
Atomization enthalpy at 298.15 K (kcal/mol): -1682.189731678
Atomization free energy at 298.15 K (kcal/mol): -1544.6987447241