Molecule SMILES: O=C1OCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.72956, 1.84594, 1.22985
Dipole moment mu (Debye): 6.1666
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 954.9156
Zero-point vibrational energy (Hartree): 0.102092
Internal energy at 0 K (Hartree): -473.839981
Internal energy at 298.15 K (Hartree): -473.832942
Enthalpy at 298.15 K (Hartree): -473.831998
Free energy at 298.15 K (Hartree): -473.871623
Heat capacity at 298.15 K (cal/mol K): 26.423
Atomization energy at 0 K (kcal/mol): -1460.3125894221
Atomization energy at 298.15 K (kcal/mol): -1468.338429532
Atomization enthalpy at 298.15 K (kcal/mol): -1476.042357525
Atomization free energy at 298.15 K (kcal/mol): -1363.5205811901