Molecule SMILES: CC12NC1CNC2=O
Rotational constants A, B, C (GHz): 2.74421, 2.64456, 1.60352
Dipole moment mu (Debye): 3.9987
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 817.4847
Zero-point vibrational energy (Hartree): 0.132337
Internal energy at 0 K (Hartree): -379.943782
Internal energy at 298.15 K (Hartree): -379.936565
Enthalpy at 298.15 K (Hartree): -379.935621
Free energy at 298.15 K (Hartree): -379.974953
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1553.358996433
Atomization energy at 298.15 K (kcal/mol): -1563.050245429
Atomization enthalpy at 298.15 K (kcal/mol): -1571.940792941
Atomization free energy at 298.15 K (kcal/mol): -1445.5460476341