Molecule SMILES: O=C1NCC2OCC2N1
Rotational constants A, B, C (GHz): 3.71242, 1.34954, 1.06718
Dipole moment mu (Debye): 2.2313
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1086.1946
Zero-point vibrational energy (Hartree): 0.139755
Internal energy at 0 K (Hartree): -455.170034
Internal energy at 298.15 K (Hartree): -455.162673
Enthalpy at 298.15 K (Hartree): -455.161729
Free energy at 298.15 K (Hartree): -455.202225
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1654.81025899
Atomization energy at 298.15 K (kcal/mol): -1665.299699434
Atomization enthalpy at 298.15 K (kcal/mol): -1674.782615442
Atomization free energy at 298.15 K (kcal/mol): -1538.254227294