Molecule SMILES: O=C1C(C2CO2)C2CN12
Rotational constants A, B, C (GHz): 2.83524, 1.58988, 1.27935
Dipole moment mu (Debye): 3.6768
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 997.7494
Zero-point vibrational energy (Hartree): 0.124348
Internal energy at 0 K (Hartree): -437.834506
Internal energy at 298.15 K (Hartree): -437.827009
Enthalpy at 298.15 K (Hartree): -437.826065
Free energy at 298.15 K (Hartree): -437.866821
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1593.210210496
Atomization energy at 298.15 K (kcal/mol): -1602.726384481
Atomization enthalpy at 298.15 K (kcal/mol): -1611.6163044841
Atomization free energy at 298.15 K (kcal/mol): -1483.725577721