Molecule SMILES: O=C1NC=C2CN3C2C13
Rotational constants A, B, C (GHz): 3.42996, 1.75662, 1.34893
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 910.3687
Zero-point vibrational energy (Hartree): 0.114963
Internal energy at 0 K (Hartree): -416.737406
Internal energy at 298.15 K (Hartree): -416.730952
Enthalpy at 298.15 K (Hartree): -416.730008
Free energy at 298.15 K (Hartree): -416.768095
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1520.3507680151
Atomization energy at 298.15 K (kcal/mol): -1529.632881143
Atomization enthalpy at 298.15 K (kcal/mol): -1537.929805141
Atomization free energy at 298.15 K (kcal/mol): -1416.4792032451