Molecule SMILES: N=C1NC2(COC2)CO1
Rotational constants A, B, C (GHz): 4.18041, 1.13546, 1.04873
Dipole moment mu (Debye): 1.9227
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1152.0331
Zero-point vibrational energy (Hartree): 0.137681
Internal energy at 0 K (Hartree): -455.138968
Internal energy at 298.15 K (Hartree): -455.131243
Enthalpy at 298.15 K (Hartree): -455.130299
Free energy at 298.15 K (Hartree): -455.171773
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1635.316064396
Atomization energy at 298.15 K (kcal/mol): -1645.577091564
Atomization enthalpy at 298.15 K (kcal/mol): -1655.060007572
Atomization free energy at 298.15 K (kcal/mol): -1519.145323226