Molecule SMILES: NC1=NC(CO)COC1
Rotational constants A, B, C (GHz): 2.48659, 1.30299, 0.89903
Dipole moment mu (Debye): 3.6221
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1280.0406
Zero-point vibrational energy (Hartree): 0.160992
Internal energy at 0 K (Hartree): -456.349466
Internal energy at 298.15 K (Hartree): -456.34079
Enthalpy at 298.15 K (Hartree): -456.339846
Free energy at 298.15 K (Hartree): -456.382795
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1767.062833964
Atomization energy at 298.15 K (kcal/mol): -1778.504205561
Atomization enthalpy at 298.15 K (kcal/mol): -1789.173113579
Atomization free energy at 298.15 K (kcal/mol): -1637.849945738