Molecule SMILES: COC=NC1CNC1=O
Rotational constants A, B, C (GHz): 3.51533, 0.9105, 0.76832
Dipole moment mu (Debye): 1.0189
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1470.4771
Zero-point vibrational energy (Hartree): 0.134913
Internal energy at 0 K (Hartree): -455.15151
Internal energy at 298.15 K (Hartree): -455.142033
Enthalpy at 298.15 K (Hartree): -455.141089
Free energy at 298.15 K (Hartree): -455.187501
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1643.186282274
Atomization energy at 298.15 K (kcal/mol): -1652.347913674
Atomization enthalpy at 298.15 K (kcal/mol): -1661.830829682
Atomization free energy at 298.15 K (kcal/mol): -1529.0147847781