Molecule SMILES: N=C1OCC2COC1C2
Rotational constants A, B, C (GHz): 2.72396, 1.79742, 1.46103
Dipole moment mu (Debye): 4.142
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 950.1789
Zero-point vibrational energy (Hartree): 0.151248
Internal energy at 0 K (Hartree): -439.103472
Internal energy at 298.15 K (Hartree): -439.096414
Enthalpy at 298.15 K (Hartree): -439.09547
Free energy at 298.15 K (Hartree): -439.135028
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1761.6461762761
Atomization energy at 298.15 K (kcal/mol): -1773.2149322001
Atomization enthalpy at 298.15 K (kcal/mol): -1783.290844213
Atomization free energy at 298.15 K (kcal/mol): -1638.314302398