Molecule SMILES: N=C1OCC2OCC1O2
Rotational constants A, B, C (GHz): 2.84396, 1.83442, 1.47099
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 908.8312
Zero-point vibrational energy (Hartree): 0.127092
Internal energy at 0 K (Hartree): -475.031394
Internal energy at 298.15 K (Hartree): -475.024518
Enthalpy at 298.15 K (Hartree): -475.023573
Free energy at 298.15 K (Hartree): -475.062968
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1580.083349725
Atomization energy at 298.15 K (kcal/mol): -1589.98857929
Atomization enthalpy at 298.15 K (kcal/mol): -1598.877871784
Atomization free energy at 298.15 K (kcal/mol): -1469.877709109