Molecule SMILES: O=C1NC2=C(N1)OCC2
Rotational constants A, B, C (GHz): 4.73441, 1.27193, 1.02103
Dipole moment mu (Debye): 3.9329
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1093.1957
Zero-point vibrational energy (Hartree): 0.115905
Internal energy at 0 K (Hartree): -453.986416
Internal energy at 298.15 K (Hartree): -453.979344
Enthalpy at 298.15 K (Hartree): -453.9784
Free energy at 298.15 K (Hartree): -454.017855
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1539.930931342
Atomization energy at 298.15 K (kcal/mol): -1548.8246163991
Atomization enthalpy at 298.15 K (kcal/mol): -1557.121540397
Atomization free energy at 298.15 K (kcal/mol): -1436.27397465