Molecule SMILES: OCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.58525, 1.83288, 1.39367
Dipole moment mu (Debye): 3.4733
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 876.5842
Zero-point vibrational energy (Hartree): 0.11914
Internal energy at 0 K (Hartree): -399.76768
Internal energy at 298.15 K (Hartree): -399.760466
Enthalpy at 298.15 K (Hartree): -399.759522
Free energy at 298.15 K (Hartree): -399.799337
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1455.12434501
Atomization energy at 298.15 K (kcal/mol): -1463.9289237891
Atomization enthalpy at 298.15 K (kcal/mol): -1472.226475296
Atomization free energy at 298.15 K (kcal/mol): -1354.353929718