Molecule SMILES: N=C1OCOCC2CN12
Rotational constants A, B, C (GHz): 2.40866, 1.93698, 1.3435
Dipole moment mu (Debye): 2.9279
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 967.8157
Zero-point vibrational energy (Hartree): 0.137953
Internal energy at 0 K (Hartree): -455.11054
Internal energy at 298.15 K (Hartree): -455.103234
Enthalpy at 298.15 K (Hartree): -455.10229
Free energy at 298.15 K (Hartree): -455.142491
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1617.4772385441
Atomization energy at 298.15 K (kcal/mol): -1628.001191983
Atomization enthalpy at 298.15 K (kcal/mol): -1637.484107991
Atomization free energy at 298.15 K (kcal/mol): -1500.770604688