Molecule SMILES: N=C1OCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.88891, 1.88479, 1.52842
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 892.3833
Zero-point vibrational energy (Hartree): 0.127062
Internal energy at 0 K (Hartree): -437.88804
Internal energy at 298.15 K (Hartree): -437.881395
Enthalpy at 298.15 K (Hartree): -437.880451
Free energy at 298.15 K (Hartree): -437.919014
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1626.803277302
Atomization energy at 298.15 K (kcal/mol): -1636.8540889551
Atomization enthalpy at 298.15 K (kcal/mol): -1645.744008958
Atomization free energy at 298.15 K (kcal/mol): -1516.477154958