Molecule SMILES: OCCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.11533, 0.71436, 0.62793
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1771.9702
Zero-point vibrational energy (Hartree): 0.169319
Internal energy at 0 K (Hartree): -440.27159
Internal energy at 298.15 K (Hartree): -440.261517
Enthalpy at 298.15 K (Hartree): -440.260572
Free energy at 298.15 K (Hartree): -440.307958
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1866.7991144241
Atomization energy at 298.15 K (kcal/mol): -1878.2530362011
Atomization enthalpy at 298.15 K (kcal/mol): -1889.514312715
Atomization free energy at 298.15 K (kcal/mol): -1733.1158520821