Molecule SMILES: N=C1OCC1C1CCO1
Rotational constants A, B, C (GHz): 3.47871, 1.12859, 0.89819
Dipole moment mu (Debye): 1.023
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1272.8296
Zero-point vibrational energy (Hartree): 0.148333
Internal energy at 0 K (Hartree): -439.059841
Internal energy at 298.15 K (Hartree): -439.051538
Enthalpy at 298.15 K (Hartree): -439.050594
Free energy at 298.15 K (Hartree): -439.094212
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1734.2673310971
Atomization energy at 298.15 K (kcal/mol): -1745.054838316
Atomization enthalpy at 298.15 K (kcal/mol): -1755.130750329
Atomization free energy at 298.15 K (kcal/mol): -1612.7018950541