Molecule SMILES: C1NC23COC2=NCC13
Rotational constants A, B, C (GHz): 2.75668, 1.98804, 1.34741
Dipole moment mu (Debye): 4.5459
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 943.7443
Zero-point vibrational energy (Hartree): 0.138725
Internal energy at 0 K (Hartree): -417.945772
Internal energy at 298.15 K (Hartree): -417.938908
Enthalpy at 298.15 K (Hartree): -417.937964
Free energy at 298.15 K (Hartree): -417.976959
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1650.759688395
Atomization energy at 298.15 K (kcal/mol): -1661.561628321
Atomization enthalpy at 298.15 K (kcal/mol): -1671.044544329
Atomization free energy at 298.15 K (kcal/mol): -1533.829661335