Molecule SMILES: N=C1OC2COCC1O2
Rotational constants A, B, C (GHz): 2.70678, 1.84739, 1.63652
Dipole moment mu (Debye): 2.1465
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 883.4929
Zero-point vibrational energy (Hartree): 0.127297
Internal energy at 0 K (Hartree): -475.033509
Internal energy at 298.15 K (Hartree): -475.026953
Enthalpy at 298.15 K (Hartree): -475.026009
Free energy at 298.15 K (Hartree): -475.064363
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1581.41053126
Atomization energy at 298.15 K (kcal/mol): -1591.516563705
Atomization enthalpy at 298.15 K (kcal/mol): -1600.406483708
Atomization free energy at 298.15 K (kcal/mol): -1470.753084164