Molecule SMILES: O=C1OC=NCC2OC12
Rotational constants A, B, C (GHz): 2.62598, 1.86881, 1.33371
Dipole moment mu (Debye): 2.463
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 926.6195
Zero-point vibrational energy (Hartree): 0.101543
Internal energy at 0 K (Hartree): -473.825741
Internal energy at 298.15 K (Hartree): -473.818628
Enthalpy at 298.15 K (Hartree): -473.817684
Free energy at 298.15 K (Hartree): -473.857706
Heat capacity at 298.15 K (cal/mol K): 26.281
Atomization energy at 0 K (kcal/mol): -1451.376861262
Atomization energy at 298.15 K (kcal/mol): -1459.356265706
Atomization enthalpy at 298.15 K (kcal/mol): -1467.060193699
Atomization free energy at 298.15 K (kcal/mol): -1354.7875384371