Molecule SMILES: O=C1C2CC3NC3C1N2
Rotational constants A, B, C (GHz): 2.63169, 1.81371, 1.63333
Dipole moment mu (Debye): 3.1553
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 903.9791
Zero-point vibrational energy (Hartree): 0.139394
Internal energy at 0 K (Hartree): -417.973925
Internal energy at 298.15 K (Hartree): -417.967246
Enthalpy at 298.15 K (Hartree): -417.966302
Free energy at 298.15 K (Hartree): -418.004787
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1668.425949272
Atomization energy at 298.15 K (kcal/mol): -1679.3439783631
Atomization enthalpy at 298.15 K (kcal/mol): -1688.826894371
Atomization free energy at 298.15 K (kcal/mol): -1551.291981787