Molecule SMILES: CC12NC1C1NC1C2O
Rotational constants A, B, C (GHz): 2.56405, 1.80149, 1.38154
Dipole moment mu (Debye): 3.2191
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 995.8037
Zero-point vibrational energy (Hartree): 0.160987
Internal energy at 0 K (Hartree): -419.156615
Internal energy at 298.15 K (Hartree): -419.148807
Enthalpy at 298.15 K (Hartree): -419.147863
Free energy at 298.15 K (Hartree): -419.188381
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1782.722948568
Atomization energy at 298.15 K (kcal/mol): -1794.709625486
Atomization enthalpy at 298.15 K (kcal/mol): -1805.378533504
Atomization free energy at 298.15 K (kcal/mol): -1652.785287447