Molecule SMILES: O=C1OC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.97466, 1.86065, 1.63773
Dipole moment mu (Debye): 4.0415
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 838.1414
Zero-point vibrational energy (Hartree): 0.104331
Internal energy at 0 K (Hartree): -473.874618
Internal energy at 298.15 K (Hartree): -473.86855
Enthalpy at 298.15 K (Hartree): -473.867606
Free energy at 298.15 K (Hartree): -473.90507
Heat capacity at 298.15 K (cal/mol K): 24.1
Atomization energy at 0 K (kcal/mol): -1482.0476186551
Atomization energy at 298.15 K (kcal/mol): -1490.6827700041
Atomization enthalpy at 298.15 K (kcal/mol): -1498.386697997
Atomization free energy at 298.15 K (kcal/mol): -1384.5088747131