Molecule SMILES: N=C1OCC1C1CO1
Rotational constants A, B, C (GHz): 4.16382, 1.49072, 1.16212
Dipole moment mu (Debye): 0.8089
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 985.8028
Zero-point vibrational energy (Hartree): 0.119042
Internal energy at 0 K (Hartree): -399.766918
Internal energy at 298.15 K (Hartree): -399.759686
Enthalpy at 298.15 K (Hartree): -399.758742
Free energy at 298.15 K (Hartree): -399.799268
Heat capacity at 298.15 K (cal/mol K): 25.926
Atomization energy at 0 K (kcal/mol): -1454.646183152
Atomization energy at 298.15 K (kcal/mol): -1463.439466769
Atomization enthalpy at 298.15 K (kcal/mol): -1471.737018276
Atomization free energy at 298.15 K (kcal/mol): -1354.310631597