Molecule SMILES: N=COC1CNC1=O
Rotational constants A, B, C (GHz): 4.15104, 1.44154, 1.12946
Dipole moment mu (Debye): 3.6351
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1002.7058
Zero-point vibrational energy (Hartree): 0.107175
Internal energy at 0 K (Hartree): -415.864587
Internal energy at 298.15 K (Hartree): -415.856831
Enthalpy at 298.15 K (Hartree): -415.855887
Free energy at 298.15 K (Hartree): -415.897615
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1367.330188329
Atomization energy at 298.15 K (kcal/mol): -1374.905476977
Atomization enthalpy at 298.15 K (kcal/mol): -1382.610032479
Atomization free energy at 298.15 K (kcal/mol): -1273.797461843