Molecule SMILES: N=C1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.40462, 1.89934, 1.31905
Dipole moment mu (Debye): 3.5573
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 893.98
Zero-point vibrational energy (Hartree): 0.119625
Internal energy at 0 K (Hartree): -399.836144
Internal energy at 298.15 K (Hartree): -399.829116
Enthalpy at 298.15 K (Hartree): -399.828172
Free energy at 298.15 K (Hartree): -399.867864
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1498.086121186
Atomization energy at 298.15 K (kcal/mol): -1507.007416639
Atomization enthalpy at 298.15 K (kcal/mol): -1515.304968146
Atomization free energy at 298.15 K (kcal/mol): -1397.355238961