Molecule SMILES: CCC1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.12884, 0.9974, 0.83972
Dipole moment mu (Debye): 3.0599
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1393.5715
Zero-point vibrational energy (Hartree): 0.171437
Internal energy at 0 K (Hartree): -440.298825
Internal energy at 298.15 K (Hartree): -440.289844
Enthalpy at 298.15 K (Hartree): -440.2889
Free energy at 298.15 K (Hartree): -440.332921
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1883.8893220391
Atomization energy at 298.15 K (kcal/mol): -1896.028483644
Atomization enthalpy at 298.15 K (kcal/mol): -1907.2903876671
Atomization free energy at 298.15 K (kcal/mol): -1748.780359249