Molecule SMILES: C#CCOCCNC=O
Rotational constants A, B, C (GHz): 4.72724, 0.59082, 0.54755
Dipole moment mu (Debye): 3.5663
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1944.8778
Zero-point vibrational energy (Hartree): 0.145118
Internal energy at 0 K (Hartree): -439.059993
Internal energy at 298.15 K (Hartree): -439.049782
Enthalpy at 298.15 K (Hartree): -439.048838
Free energy at 298.15 K (Hartree): -439.097349
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1734.3627124651
Atomization energy at 298.15 K (kcal/mol): -1743.952932512
Atomization enthalpy at 298.15 K (kcal/mol): -1754.028844525
Atomization free energy at 298.15 K (kcal/mol): -1614.670390787