Molecule SMILES: O=C1NCC2OC2CO1
Rotational constants A, B, C (GHz): 3.42282, 1.40017, 1.08595
Dipole moment mu (Debye): 3.4301
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1060.6037
Zero-point vibrational energy (Hartree): 0.126333
Internal energy at 0 K (Hartree): -475.031615
Internal energy at 298.15 K (Hartree): -475.024157
Enthalpy at 298.15 K (Hartree): -475.023213
Free energy at 298.15 K (Hartree): -475.063884
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1580.222029214
Atomization energy at 298.15 K (kcal/mol): -1589.7620485411
Atomization enthalpy at 298.15 K (kcal/mol): -1598.651968544
Atomization free energy at 298.15 K (kcal/mol): -1470.452507353