Molecule SMILES: O=COC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.42337, 1.32415, 1.23383
Dipole moment mu (Debye): 4.0592
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1008.6428
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -473.821418
Internal energy at 298.15 K (Hartree): -473.81424
Enthalpy at 298.15 K (Hartree): -473.813296
Free energy at 298.15 K (Hartree): -473.85376
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1448.6641398551
Atomization energy at 298.15 K (kcal/mol): -1456.6027562141
Atomization enthalpy at 298.15 K (kcal/mol): -1464.306684207
Atomization free energy at 298.15 K (kcal/mol): -1352.311387923