Molecule SMILES: CC12NC1C1NC1C2=O
Rotational constants A, B, C (GHz): 2.62449, 1.88634, 1.29798
Dipole moment mu (Debye): 3.8394
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 982.3889
Zero-point vibrational energy (Hartree): 0.136769
Internal energy at 0 K (Hartree): -417.968052
Internal energy at 298.15 K (Hartree): -417.960432
Enthalpy at 298.15 K (Hartree): -417.959488
Free energy at 298.15 K (Hartree): -417.999923
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1664.740588915
Atomization energy at 298.15 K (kcal/mol): -1675.0681320371
Atomization enthalpy at 298.15 K (kcal/mol): -1684.551048045
Atomization free energy at 298.15 K (kcal/mol): -1548.2397780111